BMRB

Biological Magnetic Resonance Data Bank


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

Trans-2-Hydroxycinnamic Acid

Graphical representations:

trans-2-Hydroxycinnamic 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:

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

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

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

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(2-hydroxyphenyl)acrylic acid

PubChem Substance (SID):   85165146   7986811   4905
PubChem Compound (CID):   637540
KEGG: Compound ID   C03549
CAS Registry IDs:   583-17-5   614-60-8
PDB Chemical Component   2HC
Miscellaneous Databases and IDs:   Sigma-Aldrich 28170_FLUKA   ChEBI CHEBI:18125   ChemSpider 553146   NMRShiftDB 10008842   CambridgeSoft Corporation 1901   NIST Chemistry WebBook 547074069

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.