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 4-coumarate

Graphical representations:

methyl 4-coumarate image

Molecular Formula: C10 H10 O3

Natural Isotopic Abundance Mass: 178.1846

Mono-Isotopic Molecular Masses:

  • C12N14: 178.0629941873
  • C13N14: 188.0965425653
  • C12N15: 178.0629941873
  • C13N15: 188.0965425653

InCHi String: InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+

canonical and isomeric SMILES: COC(=O)C=CC1=CC=C(C=C1)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
methyl 3-(4-hydroxyphenyl)prop-2-enoate

PUBCHEM iupac TRADITIONAL NAME
3-(4-hydroxyphenyl)acrylic acid methyl ester

PUBCHEM iupac CAS NAME
3-(4-hydroxyphenyl)-2-propenoic acid methyl ester

PubChem Substance (SID):   85165373   669055   12033289
PubChem Compound (CID):   92203
KEGG: Compound ID   n/a
CAS Registry IDs:   3943-97-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus 003943973   EINECS 223-531-1   ZINC ZINC00153731   ChemDB 5758474

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.