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: C6H5O4

Natural Isotopic Abundance Mass: 141.1015

Mono-Isotopic Molecular Masses:

  • C12N14: 141.0187836489
  • C13N14: 147.0389126757
  • C12N15: 141.0187836489
  • C13N15: 147.0389126757

InChI string: InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1

ChEBI: CHEBI:58425
ChemSpider: 19951100
PubChem Compound (CID): 23615198

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,