ChEBI
  Marvin  09230515492D          

 15 16  0  0  0  0            999 V2000
    8.3139   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -3.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -2.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335   -3.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -4.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -4.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553   -3.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -4.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
 15  2  2  0  0  0  0
 10  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 14 11  2  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <ID>
CHEBI:29750

> <NAME>
3-(indol-3-yl)pyruvic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5917; CHEBI:39967; CHEBI:24817

> <SYNONYM>
Indolepyruvic acid; indole-3-pyruvic acid

> <IUPAC_NAME>
3-(1H-indol-3-yl)-2-oxopropanoic acid

> <FORMULA>
C11H9NO3; C11H9NO3

> <MASS>
203.19410

> <MONOISOTOPIC_MASS>
203.05824

> <CHARGE>
0

> <SMILES>
OC(=O)C(=O)Cc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

> <INCHIKEY>
RSTKLPZEZYGQPY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
392-12-1

> <REAXYS_REGISTRY_NUMBER>
172966

> <CHEMIDPLUS>
392-12-1

> <ECMDB_ACCESSION>
ECMDB21543

> <KEGG_COMPOUND_ACCESSION>
C00331

> <KNAPSACK_ACCESSION>
C00007571

> <PDBECHEM_ACCESSION>
3IO

> <YMDB_ACCESSION>
YMDB00169

> <PUBMED_CITATION>
12902239; 24445491; 25036485

$$$$