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

View large 3D structure

Molecular Formula: C10H12O4

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)

PubChem Compound (CID): 7139
CAS Registry number: 93-40-3
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.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)