Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Phosphoenolpyruvic Acid

Graphical representations:

Phosphoenolpyruvic acid image

View large 3D structure

Molecular Formula: C3 H5 O6 P

Natural Isotopic Abundance Mass: 168.041961

Mono-Isotopic Molecular Masses:

  • C12N14: 167.9823744031
  • C13N14: 170.9924389165
  • C12N15: 167.9823744031
  • C13N15: 170.9924389165

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

isomeric and canonical SMILES: C=C(C(=O)O)OP(=O)(O)[O-]

IUPAC: IUPAC cas: IUPAC openeye: IUPAC systematic
2-(hydroxy-oxido-phosphoryl)oxyprop-2-enoic acid

IUPAC traditional
2-(hydroxy-oxido-phosphoryl)oxyacrylic acid

PubChem Substance (SID):   85164943   149255   3374
PubChem Compound (CID):   6315
KEGG: Compound ID   C00074
CAS Registry IDs:   73-89-2
PDB Chemical Component   PEP
Miscellaneous Databases and IDs:   CHEBI 26055   EINECS 200-804-3

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,