BMRB

Biological Magnetic Resonance Data Bank


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

Sinapyl Alcohol

Graphical representations:

sinapyl alcohol image

Molecular Formula: C11 H14 O4

Natural Isotopic Abundance Mass: 210.22646

Mono-Isotopic Molecular Masses:

  • C12N14: 210.0892089378
  • C13N14: 221.1261121536
  • C12N15: 210.0892089378
  • C13N15: 221.1261121536

InCHi String:

canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CCO

isomeric SMILES: COC1=CC(=CC(=C1O)OC)/C=C/CO

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

PubChem Substance (SID):   85165380   5377   11077995
PubChem Compound (CID):   5280507
KEGG: Compound ID   C02325
CAS Registry IDs:   537-33-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:28813   NMRShiftDB 20040790   BioCyc SINAPYL-ALCOHOL   NIST Chemistry WebBook 4084771789   MMCD cq_01455

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.