Ketcher 03262114182D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   13.6964  -35.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8257  -35.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9548  -35.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6964  -34.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470  -35.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841  -35.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841  -36.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133  -35.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133  -37.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3628  -35.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3425  -36.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717  -37.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8257  -36.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  5  1  1  0     0  0
  4  1  2  0     0  0
  3  2  1  0     0  0
 13  2  2  0     0  0
  6  3  1  0     0  0
  7  6  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  2  0     0  0
 11  9  2  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
M  END
> <ID>
CHEBI:15999

> <NAME>
4-hydroxyphenylpyruvic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20426; CHEBI:42422; CHEBI:1431

> <SYNONYM>
p-Hydroxyphenylpyruvic acid; 4-hydroxyphenylpyruvic acid; 4-hydroxy alpha-oxobenzenepropanoic acid; 3-(p-hydroxyphenyl)-2-oxopropanoic acid; 3-(4-hydroxyphenyl)pyruvic acid; 3-(4-HYDROXY-PHENYL)PYRUVIC ACID; (p-hydroxyphenyl)pyruvic acid; (4-hydroxyphenyl)pyruvic acid

> <IUPAC_NAME>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

> <FORMULA>
C9H8O4

> <MASS>
180.159

> <MONOISOTOPIC_MASS>
180.04226

> <CHARGE>
0

> <SMILES>
OC(=O)C(=O)CC1=CC=C(O)C=C1

> <INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <INCHIKEY>
KKADPXVIOXHVKN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2691632

> <CAS_REGISTRY_NUMBER>
156-39-8

> <REAXYS_REGISTRY_NUMBER>
2691632

> <CHEMIDPLUS>
156-39-8

> <DRUGBANK_ACCESSION>
DB07718

> <KEGG_COMPOUND_ACCESSION>
C01179

> <KNAPSACK_ACCESSION>
C00007512

> <METACYC_ACCESSION>
P-HYDROXY-PHENYLPYRUVATE

> <NIST_CHEMISTRY_WEBBOOK>
156-39-8

> <PDBECHEM_ACCESSION>
ENO

> <WIKIPEDIA_ACCESSION>
4-Hydroxyphenylpyruvic_acid

> <PUBMED_CITATION>
11073718; 9106023

$$$$