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: C9H8O

Natural Isotopic Abundance Mass: 132.15922

Mono-Isotopic Molecular Masses:

  • C12N14: 132.0575148789
  • C13N14: 141.0877084191
  • C12N15: 132.0575148789
  • C13N15: 141.0877084191

InChI string: InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2

PubChem Compound (CID): 11983
CAS Registry number: 615-13-4
Sigma-Aldrich: 146692_ALDRICH
ChEBI: CHEBI:27930
ZINC: ZINC00897211
ChemIDplus: 000615134
UM-BBD: c0402
ChemSpider: 13856681
EINECS: 210-410-3
KEGG Compound ID: C07727
NMRShiftDB: 10170
Beilstein Handbook Reference: 4-07-00-01002
ChemDB: 6680967
NIST Chemistry WebBook: 3157127394
MMCD: cq_04658
MDL: MFCD00003792

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,