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:


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Molecular Formula: C9H8O4

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)

IUPAC: 3-(4-hydroxyphenyl)-2-oxo-propanoic acid

PubChem Compound (CID): 979
KEGG Compound ID: C01179
ChemIDplus: 000156398
CAS Registry number: 156-39-8
EINECS: 205-852-9
Beilstein Handbook Reference: 4-10-00-03630
PDB Compound ID: ENO

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,