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: C9H6O4

Natural Isotopic Abundance Mass: 178.14154

Mono-Isotopic Molecular Masses:

  • C12N14: 178.026608681
  • C13N14: 187.0568022212
  • C12N15: 178.026608681
  • C13N15: 187.0568022212

InChI string: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H

PubChem Compound (CID): 5281416
CAS Registry number: 305-01-1
MMCD: cq_05938
Beilstein Registry Number: 152788
EC Number: 206-161-5
MDL number: MFCD00006874
CAS Registry number: 305-01-1
Sigma-Aldrich: 246573_ALDRICH
NMRShiftDB: 10016210
KEGG Compound ID: C09263
NIST: 2728149847

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,