Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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P-coumaric Acid

Graphical representations:


View large 3D structure

Molecular Formula: C9H8O3

Natural Isotopic Abundance Mass: 164.15802

Mono-Isotopic Molecular Masses:

  • C12N14: 164.0473441231
  • C13N14: 173.0775376633
  • C12N15: 164.0473441231
  • C13N15: 173.0775376633

InChI string: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

PubChem Compound (CID): 637542
CAS Registry number: 7400-08-0 501-98-4
Sigma-Aldrich: C9008_SIGMA
ChEBI: CHEBI:32374
DrugBank: DB04066
ChemSpider: 13884182
NMRShiftDB: 10018811
KEGG Compound ID: C00811
NIST Chemistry WebBook: 1624948018
MMCD: cq_00551
MDL: MFCD00004399
PDB Compound ID: HC4

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,