Marvin  07130820172D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  2  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <ID>
CHEBI:33574

> <NAME>
4-methylthio-2-oxobutanoic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43720; CHEBI:1902; CHEBI:22458

> <SYNONYM>
alpha-oxo-gamma-methylthiobutyric acid; 4-Methylthio-2-oxobutanoic acid; 4-methylthio-2-oxobutanoic acid; 4-Methylthio-2-oxobutanoate; 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID; 2-oxomethionine; 2-Oxo-4-methylthiobutanoate; 2-Keto-4-methylthiobutyric acid; 2-keto-4-methylthiobutyric acid

> <IUPAC_NAME>
4-(methylsulfanyl)-2-oxobutanoic acid

> <FORMULA>
C5H8O3S

> <MASS>
148.18122

> <MONOISOTOPIC_MASS>
148.01942

> <CHARGE>
0

> <SMILES>
CSCCC(=O)C(O)=O

> <INCHI>
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHIKEY>
SXFSQZDSUWACKX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1754666

> <CAS_REGISTRY_NUMBER>
583-92-6

> <CHEMIDPLUS>
583-92-6

> <DRUGBANK_ACCESSION>
DB02238

> <KEGG_COMPOUND_ACCESSION>
C01180

> <KNAPSACK_ACCESSION>
C00007474

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060170

> <PDBECHEM_ACCESSION>
KMT

$$$$