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-coumaryl Alcohol

Graphical representations:

p-coumaryl alcohol image

Molecular Formula: C9 H10 O2

Natural Isotopic Abundance Mass: 150.1745

Mono-Isotopic Molecular Masses:

  • C12N14: 150.0680795652
  • C13N14: 159.0982731054
  • C12N15: 150.0680795652
  • C13N15: 159.0982731054

InCHi String:

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

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[(E)-3-hydroxyprop-1-enyl]phenol

PubChem Substance (SID):   85165366   5623   39289632
PubChem Compound (CID):   5280535
KEGG: Compound ID   C02646
CAS Registry IDs:   3690-05-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:28386   ZINC ZINC01529484   ChemSpider 4444166   MMCD cq_01618

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.