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: C7H6O3

Natural Isotopic Abundance Mass: 138.12074

Mono-Isotopic Molecular Masses:

  • C12N14: 138.0316940589
  • C13N14: 145.0551779235
  • C12N15: 138.0316940589
  • C13N15: 145.0551779235

InChI string: InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H

PubChem Compound (CID): 70949
CAS Registry number: 1194-98-5
MMCD: cq_03130
MDL number: MFCD00003333
Beilstein Registry Number: 1363961
CAS Registry number: 1194-98-5
Sigma-Aldrich: D108200_ALDRICH
811: HMDB04062
ChEBI: CHEBI:28508
ZINC: ZINC00895809
ChemIDplus: 0001194985
814: 49429619
ChemSpider: 64111
EINECS: 214-789-6
NMRShiftDB: 20035549
KEGG Compound ID: C05585
NIST Chemistry WebBook: 2016801733

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,