BMRB

Biological Magnetic Resonance Data Bank


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

Ferulic Acid

Graphical representations:

Ferulic acid image

Molecular Formula: C10 H10 O4

Natural Isotopic Abundance Mass: 194.184

Mono-Isotopic Molecular Masses:

  • C12N14: 194.0579088094
  • C13N14: 204.0914571874
  • C12N15: 194.0579088094
  • C13N15: 204.0914571874

InCHi String:

canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O

isomeric SMILES: COC1=C(C=CC(=C1)\C=C\C(=O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid

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

PubChem Substance (SID):   111677742   8145504   588504
PubChem Compound (CID):   445858
KEGG: Compound ID   C01494
CAS Registry IDs:   1135-24-6   97274-61-8
PDB Chemical Component   FER
Miscellaneous Databases and IDs:   Sigma-Aldrich 46278_FLUKA   ChEBI CHEBI:17620   ChemIDplus 097274618   ChemSpider 393368   MMDB 52625.5   CCRIS 7575   NMRShiftDB 10009240   CambridgeSoft Corporation 3550   NIST Chemistry WebBook 1973712778

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.