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: C13H8O

Natural Isotopic Abundance Mass: 180.20202

Mono-Isotopic Molecular Masses:

  • C12N14: 180.0575148789
  • C13N14: 193.1011277703
  • C12N15: 180.0575148789
  • C13N15: 193.1011277703

InChI string: InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H

PubChem Compound (CID): 10241
CAS Registry number: 486-25-9
Sigma-Aldrich: F1506_ALDRICH
ChEBI: CHEBI:17922
HSDB: 5490
ChemIDplus: 000486259
ChemSpider: 11398526
EINECS: 207-630-7
CCRIS: 593
NMRShiftDB: 10015921
DTP/NCI: 5181
ZINC: ZINC00968253
UM-BBD: c0390
KEGG Compound ID: C06712
ChemDB: 4676782
NIST Chemistry WebBook: 1574143123
MMCD: cq_03869
MDL: MFCD00001141

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,