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: C7H8O

Natural Isotopic Abundance Mass: 108.13782

Mono-Isotopic Molecular Masses:

  • C12N14: 108.0575148789
  • C13N14: 115.0809987435
  • C12N15: 108.0575148789
  • C13N15: 115.0809987435

InChI string: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

PubChem Compound (CID): 342
CAS Registry number: 108-39-4
Sigma-Aldrich: 65996_FLUKA
ChEBI: CHEBI:17231
BioCyc: CPD-112
ChemSpider: 15610113
MMDB: 61120.8
NMRShiftDB: 10008599
CambridgeSoft Corporation: 1926
ZINC: ZINC00897141
UM-BBD: c0282
DrugBank: EXPT01026
KEGG Compound ID: C01467
ChemDB: 4667777
NIST Chemistry WebBook: 1118727504
PDB Compound ID: CRS

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,