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:


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Molecular Formula: C15H14O3

Natural Isotopic Abundance Mass: 242.26986

Mono-Isotopic Molecular Masses:

  • C12N14: 242.0942943157
  • C13N14: 257.1446168827
  • C12N15: 242.0942943157
  • C13N15: 257.1446168827

InChI string: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3

PubChem Compound (CID): 3884
CAS Registry number: 84-79-7
MMCD: cq_07034
CAS Registry number: 84-79-7
Sigma-Aldrich: 142905_ALDRICH
KEGG Compound ID: C10366

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,