Marvin  11220613472D          

 14 14  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  2  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <ID>
CHEBI:8934

> <NAME>
(4-bromophenylsulfanyl)pyruvic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position.

> <STAR>
3

> <SYNONYM>
S-(4-bromophenyl)mercaptopyruvic acid

> <IUPAC_NAME>
3-[(4-bromophenyl)sulfanyl]-2-oxopropanoic acid

> <FORMULA>
C9H7BrO3S

> <MASS>
275.12008

> <MONOISOTOPIC_MASS>
273.92993

> <CHARGE>
0

> <SMILES>
OC(=O)C(=O)CSc1ccc(Br)cc1

> <INCHI>
InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)

> <INCHIKEY>
QJDFZNIKGFGPCR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3286397

> <REAXYS_REGISTRY_NUMBER>
3286397

> <KEGG_COMPOUND_ACCESSION>
C04264

$$$$