BMRB

Biological Magnetic Resonance Data Bank


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

3-hydroxy-4-methoxycinnamic acid

Graphical representations:

3-hydroxy-4-methoxycinnamic acid image

Molecular Formula: C10 H10 O4

Natural Isotopic Abundance Mass: 194.184

Mono-Isotopic Molecular Masses:

  • C12N14: 194.0579088094
  • C13N14: 204.0914571874
  • C12N15: 194.0579088094
  • C13N15: 204.0914571874

InCHi String: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

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

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

PUBCHEM iupac NAME
(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

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

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

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

PubChem Substance (SID):   111677761   24846591   12653
PubChem Compound (CID):   736186
KEGG: Compound ID   C10470
CAS Registry IDs:   537-73-5
PDB Chemical Component   4FE
Miscellaneous Databases and IDs:   Sigma-Aldrich 103012_ALDRICH   NIST 4188758742   MMCD cq_07135   MDL MFCD00004391

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.