Marvin  12260716542D          

 12 12  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    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
M  END
> <ID>
CHEBI:30851

> <NAME>
keto-phenylpyruvic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45005; CHEBI:8105; CHEBI:26009

> <SYNONYM>
Phenylpyruvic acid; Phenylpyruvate; Phenylbrenztraubensaeure; keto-Phenylpyruvate; beta-phenylpyruvic acid; alpha-oxo-benzenepropanoic acid; alpha-Ketohydrocinnamic acid; 3-phenylpyruvic acid; 3-PHENYLPYRUVIC ACID; 3-phenyl-2-oxopropanoic acid; 3-Phenyl-2-oxopropanoate

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

> <FORMULA>
C9H8O3

> <MASS>
164.15802

> <MONOISOTOPIC_MASS>
164.04734

> <CHARGE>
0

> <SMILES>
OC(=O)C(=O)Cc1ccccc1

> <INCHI>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

> <INCHIKEY>
BTNMPGBKDVTSJY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2207312

> <CAS_REGISTRY_NUMBER>
156-06-9

> <GMELIN_REGISTRY_NUMBER>
972243

> <REAXYS_REGISTRY_NUMBER>
2207312

> <CHEMIDPLUS>
156-06-9

> <DRUGBANK_ACCESSION>
DB03884

> <ECMDB_ACCESSION>
ECMDB00205

> <KEGG_COMPOUND_ACCESSION>
C00166

> <KNAPSACK_ACCESSION>
C00000751

> <NIST_CHEMISTRY_WEBBOOK>
156-06-9

> <PDBECHEM_ACCESSION>
PPY

> <WIKIPEDIA_ACCESSION>
Phenylpyruvic_acid

> <YMDB_ACCESSION>
YMDB00786

> <PUBMED_CITATION>
132040; 153583; 16742815; 20504690; 2291475; 4025205; 719897; 8216688; 9869358

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