BMRB

Biological Magnetic Resonance Data Bank


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

Homoveratric Acid

Homoveratric Acid bmse000682 - Data

Homoveratric Acid synonyms

3,4-Dimethoxyphenylacetic acid; Benzeneacetic acid, 3,4-dimethoxy-; Acetic acid, (3,4-dimethoxyphenyl)-; Homoveratric acid

Wikipedia:

Graphical representations:

homoveratric acid image

Molecular Formula: C10 H12 O4

Natural Isotopic Abundance Mass: 196.19988

Mono-Isotopic Molecular Masses:

  • C12N14: 196.0735588736
  • C13N14: 206.1071072516
  • C12N15: 196.0735588736
  • C13N15: 206.1071072516

InCHi String: InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(3,4-dimethoxyphenyl)acetic acid

PUBCHEM iupac TRADITIONAL NAME
homoveratric acid

PUBCHEM iupac SYSTEMATIC NAME
2-(3,4-dimethoxyphenyl)ethanoic acid

PubChem Substance (SID):   111677820   10538284   8001692
PubChem Compound (CID):   7139
KEGG: Compound ID   n/a
CAS Registry IDs:   93-40-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 53650_FLUKA   ChemBank ChemDiv3_014360   NMRShiftDB 20040369   ChemDB 5164160   NIST Chemistry WebBook 3655105971   MMCD cq_10616   MDL MFCD00004335

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.