Marvin  05140823342D          

  7  6  0  0  0  0            999 V2000
    1.4289   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  7  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:16208

> <NAME>
3-mercaptopyruvic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is  pyruvic acid substituted by a sulfanyl group at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6767; CHEBI:14583; CHEBI:20104; CHEBI:11847; CHEBI:20103

> <SYNONYM>
Mercaptopyruvate; 3-Mercaptopyruvic acid; 3-Mercaptopyruvate; 3-mercapto-2-oxopropanoic acid

> <IUPAC_NAME>
2-oxo-3-sulfanylpropanoic acid

> <FORMULA>
C3H4O3S

> <MASS>
120.12806

> <MONOISOTOPIC_MASS>
119.98812

> <CHARGE>
0

> <SMILES>
OC(=O)C(=O)CS

> <INCHI>
InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)

> <INCHIKEY>
OJOLFAIGOXZBCI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1747058

> <CAS_REGISTRY_NUMBER>
2464-23-5

> <REAXYS_REGISTRY_NUMBER>
1747058

> <CHEMIDPLUS>
2464-23-5

> <ECMDB_ACCESSION>
ECMDB01368

> <KEGG_COMPOUND_ACCESSION>
C00957

> <KNAPSACK_ACCESSION>
C00007464

> <METACYC_ACCESSION>
3-MERCAPTO-PYRUVATE

> <WIKIPEDIA_ACCESSION>
3-Mercaptopyruvic_acid

> <PUBMED_CITATION>
7054184

$$$$