Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Gallic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C7H6O5

Natural Isotopic Abundance Mass: 170.11954

Mono-Isotopic Molecular Masses:

  • C12N14: 170.0215233031
  • C13N14: 177.0450071677
  • C12N15: 170.0215233031
  • C13N15: 177.0450071677

InChI string: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

PubChem Compound (CID): 370
CAS Registry number: 149-91-7
Sigma-Aldrich: G7384_SIGMA
ChEBI: CHEBI:30778
CambridgeSoft Corporation: 3715
EPA DSSTox: 650
ChemBank: Spectrum_000342
HSDB: 2117
BioCyc: CPD-183
ChemSpider: 13872868
BIND: 331
CCRIS: 5523
NMRShiftDB: 20040802
KEGG Compound ID: C01424
NIST Chemistry WebBook: 647602544

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,