BMRB

Biological Magnetic Resonance Data Bank


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

2,5-dihydroxybenzoic Acid

Graphical representations:

2,5-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/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

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

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME: PUBCHEM iupac TRADITIONAL NAME
2,5-dihydroxybenzoic acid

PubChem Substance (SID):   10523981   24848948   3901
PubChem Compound (CID):   3469
KEGG: Compound ID   C00628
CAS Registry IDs:   490-79-9   4955-90-2
PDB Chemical Component   GTQ
Miscellaneous Databases and IDs:   CambridgeSoft Corporation 3851   ChEBI CHEBI:17189   NIST Chemistry WebBook 1243319532   NMRShiftDB 10009263   Sigma-Aldrich 149357_ALDRICH

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