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: C15H12O3

Natural Isotopic Abundance Mass: 240.25398

Mono-Isotopic Molecular Masses:

  • C12N14: 240.0786442515
  • C13N14: 255.1289668185
  • C12N15: 240.0786442515
  • C13N15: 255.1289668185

InChI string: InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2/t15-/m1/s1

PubChem Compound (CID): 2734580
CAS Registry number: 4250-77-5
MMCD: cq_10062
CAS Registry number: 4250-77-5
Sigma-Aldrich: 419796_ALDRICH
ChEBI: CHEBI:34471
EPA DSSTox: 22429
KEGG Compound ID: C14221
NMRShiftDB: 20209224

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,