BMRB

Biological Magnetic Resonance Data Bank


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

3,4-Dihydroxybenzoic acid

Graphical representations:

3,4-Dihydroxybenzoic acid image

Molecular Formula: C7 H6 O4

Natural Isotopic Abundance Mass: 154.12014

Mono-Isotopic Molecular Masses:

  • C12N14: 154.026608681
  • C13N14: 161.0500925456
  • C12N15: 154.026608681
  • C13N15: 161.0500925456

InCHi String: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

canonical and isomeric SMILES: C1=CC(=C(C=C1C(=O)O)O)O

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

PubChem Substance (SID):   85165128   24863405   7993687
PubChem Compound (CID):   72
KEGG: Compound ID   C00230
CAS Registry IDs:   99-50-3
PDB Chemical Component   DHB
Miscellaneous Databases and IDs:   ChemSpider 13841226   EPA DSSTox 1212   CambridgeSoft Corporation 8090   Sigma-Aldrich 37580_FLUKA   MMDB 7143.20

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.