ChEBI


 10  9  0  0  0  0  0  0  0  0  1 V2000
   11.7222   -6.9716    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739   -6.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774   -6.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153   -7.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153   -6.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3222   -6.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3222   -5.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   -6.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739   -5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705   -5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <ID>
CHEBI:44897

> <NAME>
phosphoenolpyruvic acid

> <DEFINITION>
A monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44894; CHEBI:26055

> <SYNONYM>
Phosphoenolpyruvic acid; PHOSPHOENOLPYRUVATE; PEP; 2-PHOSPHOENOLPYRUVIC ACID; 2-(phosphonooxy)-2-propenoic acid

> <IUPAC_NAME>
2-(phosphonooxy)prop-2-enoic acid

> <FORMULA>
C3H5O6P

> <MASS>
168.04196

> <MONOISOTOPIC_MASS>
167.98237

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

> <INCHIKEY>
DTBNBXWJWCWCIK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
138-08-9

> <REAXYS_REGISTRY_NUMBER>
1775389

> <CHEMIDPLUS>
138-08-9

> <DRUGBANK_ACCESSION>
DB01819

> <KEGG_COMPOUND_ACCESSION>
C00074

> <KNAPSACK_ACCESSION>
C00000798

> <PDBECHEM_ACCESSION>
PEP

> <WIKIPEDIA_ACCESSION>
Phosphoenolpyruvic_acid

$$$$