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: C15H12O

Natural Isotopic Abundance Mass: 208.25518

Mono-Isotopic Molecular Masses:

  • C12N14: 208.0888150073
  • C13N14: 223.1391375743
  • C12N15: 208.0888150073
  • C13N15: 223.1391375743

InChI string: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

PubChem Compound (CID): 637760
CAS Registry number: 94-41-7
Sigma-Aldrich: 11970_FLUKA
ChEBI: CHEBI:48965
EPA DSSTox: 22531
BindingDB: 29143
KEGG Compound ID: C01484
NIST Chemistry WebBook: 1722821931
Comparative Toxicogenomics Database: D002599
NIST: 2168011149
MMCD: cq_00974
MDL: MFCD00003082

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,