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

View large 3D structure

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

PubChem Substance (SID):   1981   24863405   26718657
PubChem Compound (CID):   72
KEGG: Compound ID   C00230
CAS Registry IDs:   99-50-3
PDB Chemical Component   DHB
Miscellaneous Databases and IDs:   CambridgeSoft Corporation 8090   ChemSpider 13841226   EPA DSSTox 1212   MMDB 7143.20   Sigma-Aldrich 37580_FLUKA

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