BMRB

Biological Magnetic Resonance Data Bank


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

Gallic Acid

Graphical representations:

Gallic acid image

View large 3D structure

Molecular Formula: C7 H6 O5

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)

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3,4,5-trihydroxybenzoic acid

PubChem Substance (SID):   85165182   36539543   11494156
PubChem Compound (CID):   370
KEGG: Compound ID   C01424
CAS Registry IDs:   149-91-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   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   NIST Chemistry WebBook 647602544

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, https://www.nature.com/articles/sdata201773