Mrv0541 02071409132D          

 16 16  0  0  0  0            999 V2000
    8.9002    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051    2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100    0.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002   -1.6889    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 15  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <ID>
CHEBI:16666

> <NAME>
prephenic acid

> <DEFINITION>
An  oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45028; CHEBI:8399; CHEBI:26257

> <SYNONYM>
PREPHENIC ACID; Prephenic acid; 1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid; 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid

> <FORMULA>
C10H10O6

> <MASS>
226.18280

> <MONOISOTOPIC_MASS>
226.04774

> <CHARGE>
0

> <SMILES>
OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O

> <INCHI>
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)

> <INCHIKEY>
FPWMCUPFBRFMLH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2698270

> <CAS_REGISTRY_NUMBER>
126-49-8

> <REAXYS_REGISTRY_NUMBER>
2698270

> <CHEMIDPLUS>
126-49-8

> <DRUGBANK_ACCESSION>
DB08427

> <KNAPSACK_ACCESSION>
C00019632

> <PDBECHEM_ACCESSION>
PRE

> <WIKIPEDIA_ACCESSION>
Prephenic_acid

> <AGRICOLA_CITATION>
IND44654981

> <PUBMED_CITATION>
1156090; 13363412; 14185725; 155813

$$$$