Marvin  06061315522D          

 13 13  0  0  1  0            999 V2000
    9.0618   -5.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473   -4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763   -4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763   -3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0618   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473   -3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907   -3.4401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2051   -4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051   -3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -2.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341   -3.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907   -2.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
> <ID>
CHEBI:73985

> <NAME>
(S)-3-hydroxy-2-oxo-3-phenylpropanoic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxy groups (the S-enantiomer).

> <STAR>
3

> <SYNONYM>
(S)-3-hydroxyphenylpyruvic acid; (S)-3-hydroxy-2-oxo-3-phenylpropionic acid; (S)-3-hydroxy-2-keto-3-phenylpropionic acid; (S)-3-hydroxy-2-keto-3-phenylpropanoic acid

> <IUPAC_NAME>
(3S)-3-hydroxy-2-oxo-3-phenylpropanoic acid

> <FORMULA>
C9H8O4

> <MASS>
180.15740

> <MONOISOTOPIC_MASS>
180.04226

> <CHARGE>
0

> <SMILES>
O[C@H](C(=O)C(O)=O)c1ccccc1

> <INCHI>
InChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7,10H,(H,12,13)/t7-/m0/s1

> <INCHIKEY>
ZHLWCBHWYUISFY-ZETCQYMHSA-N

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