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:


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Molecular Formula: C9H10O4

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=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/f/h11H

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

PubChem Compound (CID): 1738
KEGG Compound ID: C05582
CAS Registry number: 306-08-1
EINECS: 206-176-7
NSC: 16682

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,