BMRB

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

View large 3D structure

Molecular Formula: C8H8O4

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)

IUPAC: 2-(2,5-dihydroxyphenyl)acetic acid

PubChem Compound (CID): 780
KEGG Compound ID: C00544
CAS Registry number: 451-13-8
ChEBI: 5755
NSC: 88940
Beilstein Handbook Reference: 4-10-00-01506
EINECS: 207-192-7
PDB Compound ID: OMD

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)