Biological Magnetic Resonance Data Bank

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

Homovanillic Acid

Graphical representations:

Homovanillic acid image

View large 3D structure

Molecular Formula: C9 H10 O4

Natural Isotopic Abundance Mass: 182.1733000000

Mono-Isotopic Molecular Masses:

  • C12N14: 182.057908809
  • C13N14: 191.08810235
  • C12N15: 182.057908809
  • C13N15: 191.08810235

InChI String: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
2-(4-hydroxy-3-methoxy-phenyl)acetic acid

IUPAC systematic
2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid

PubChem Substance (SID):   85164963   152580   7908
PubChem Compound (CID):   1738
KEGG: Compound ID   C05582
CAS Registry IDs:   306-08-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 206-176-7   NSC 16682

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,