BMRB

Biological Magnetic Resonance Data Bank


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

Coniferyl Alcohol

Graphical representations:

coniferyl alcohol image

Molecular Formula: C10 H12 O3

Natural Isotopic Abundance Mass: 180.20048

Mono-Isotopic Molecular Masses:

  • C12N14: 180.0786442515
  • C13N14: 190.1121926295
  • C12N15: 180.0786442515
  • C13N15: 190.1121926295

InCHi String:

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

isomeric SMILES: COC1=C(C=CC(=C1)/C=C/CO)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol

PubChem Substance (SID):   85165372   8145417   1916747
PubChem Compound (CID):   1549095
KEGG: Compound ID   C00590
CAS Registry IDs:   458-35-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:17745   ChemSpider 1266063   NIST 2958987793   ZINC ZINC01532694   NIST Chemistry WebBook 2958987793   MMCD cq_00420

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.