Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C14H12O5

Natural Isotopic Abundance Mass: 260.24208

Mono-Isotopic Molecular Masses:

  • C12N14: 260.0684734957
  • C13N14: 274.1154412249
  • C12N15: 260.0684734957
  • C13N15: 274.1154412249

InChI string: InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

PubChem Compound (CID): 3828
CAS Registry number: 82-02-0
MMCD: cq_05686
CAS Registry number: 82-02-0
EINECS: 201-392-8
NMRShiftDB: 20191737
KEGG Compound ID: C09010
Beilstein Handbook Reference: 5-19-06-00320
ChemIDplus: 000082020
NIST: 1207894933

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,