Biological Magnetic Resonance Data Bank

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


Graphical representations:

3-(4-Hydroxyphenyl)pyruvate image

View large 3D structure

Molecular Formula: C9 H8 O4

Natural Isotopic Abundance Mass: 180.1574200000

Mono-Isotopic Molecular Masses:

  • C12N14: 180.042258745
  • C13N14: 189.072452285
  • C12N15: 180.042258745
  • C13N15: 189.072452285

InChI String: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

canonical SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic
3-(4-hydroxyphenyl)-2-oxo-propanoic acid

PubChem Substance (SID):   85165068   152264   4406
PubChem Compound (CID):   979
KEGG: Compound ID   C01179
CAS Registry IDs:   156-39-8
PDB Chemical Component   ENO
Miscellaneous Databases and IDs:   ChemIDplus 000156398   EINECS 205-852-9   Beilstein Handbook Reference 4-10-00-03630

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,