Biological Magnetic Resonance Data Bank

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

Homogentisic Acid

Graphical representations:

Homogentisic acid image

View large 3D structure

Molecular Formula: C8 H8 O4

Natural Isotopic Abundance Mass: 168.1467200000

Mono-Isotopic Molecular Masses:

  • C12N14: 168.042258745
  • C13N14: 176.069097448
  • C12N15: 168.042258745
  • C13N15: 176.069097448

InChI String: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

isomeric and canonical SMILES: C1=CC(=C(C=C1O)CC(=O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
2-(2,5-dihydroxyphenyl)acetic acid

IUPAC systematic
2-(2,5-dihydroxyphenyl)ethanoic acid

PubChem Substance (SID):   85165018   153174   3825
PubChem Compound (CID):   780
KEGG: Compound ID   C00544
CAS Registry IDs:   451-13-8
PDB Chemical Component   OMD
Miscellaneous Databases and IDs:   CHEBI 5755   NSC 88940   Beilstein Handbook Reference 4-10-00-01506   EINECS 207-192-7

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,