BMRB

Biological Magnetic Resonance Data Bank


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

Methyl Sinapate

Graphical representations:

methyl sinapate image

Molecular Formula: C12 H14 O5

Natural Isotopic Abundance Mass: 238.23656

Mono-Isotopic Molecular Masses:

  • C12N14: 238.0841235599
  • C13N14: 250.1243816135
  • C12N15: 238.0841235599
  • C13N15: 250.1243816135

InCHi String:

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

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

PUBCHEM iupac NAME
methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid methyl ester

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
methyl (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

PUBCHEM iupac CAS NAME
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid methyl ester

PubChem Substance (SID):   85165364   737352   39294577
PubChem Compound (CID):   5321318
KEGG: Compound ID   n/a
CAS Registry IDs:   20733-94-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus 020733942   ChemSpider 4479104

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.