Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C6H6O3

Natural Isotopic Abundance Mass: 126.11004

Mono-Isotopic Molecular Masses:

  • C12N14: 126.0316940589
  • C13N14: 132.0518230857
  • C12N15: 126.0316940589
  • C13N15: 132.0518230857

InChI string: InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

BioCyc: CPD-8130
CAS Registry number: 533-73-3
CAS Registry number: 533-73-3
ChEBI: CHEBI:16971
ChemSpider: 13884234
EC Number: 208-575-1
EPA DSSTox: 47470
KEGG Compound ID: C02814
MDL number: MFCD00002198
MMCD: cq_01712
NIST Chemistry WebBook: 1529960672
NMRShiftDB: 20025926
PubChem Compound (CID): 10787
Sigma-Aldrich: 173401_ALDRICH
UM-BBD: c0264
ZINC: ZINC00388437

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,