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 ferulate

Graphical representations:

methyl ferulate image

Molecular Formula: C11 H12 O4

Natural Isotopic Abundance Mass: 208.21058

Mono-Isotopic Molecular Masses:

  • C12N14: 208.0735588736
  • C13N14: 219.1104620894
  • C12N15: 208.0735588736
  • C13N15: 219.1104620894

InCHi String: InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+

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

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

PUBCHEM iupac NAME
methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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

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

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

PubChem Substance (SID):   85165377   116399   39382166
PubChem Compound (CID):   5357283
KEGG: Compound ID   n/a
CAS Registry IDs:   2309-07-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemSpider 4512663   ZINC ZINC01621053   DTP/NCI 74548   NIST 591679150

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.