BMRB

Biological Magnetic Resonance Data Bank


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

P-coumaric Acid

Graphical representations:

p-coumaric acid image

Molecular Formula: C9 H8 O3

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+

canonical SMILES: C1=CC(=CC=C1C=CC(=O)O)O

isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(4-hydroxyphenyl)acrylic acid

PUBCHEM iupac CAS NAME
(E)-3-(4-hydroxyphenyl)-2-propenoic acid

PubChem Substance (SID):   111677750   10534360   24893127
PubChem Compound (CID):   637542
KEGG: Compound ID   C00811
CAS Registry IDs:   7400-08-0   501-98-4
PDB Chemical Component   HC4
Miscellaneous Databases and IDs:   Sigma-Aldrich C9008_SIGMA   ChEBI CHEBI:32374   DrugBank DB04066   ChemSpider 13884182   NMRShiftDB 10018811   NIST Chemistry WebBook 1624948018   MMCD cq_00551   MDL MFCD00004399

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.