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/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

PubChem Compound (CID): 335
CAS Registry number: 95-48-7 67674-51-5 4549-72-8 3235-09-4
Sigma-Aldrich: 49542_FLUKA
ChEBI: CHEBI:28054
HSDB: 1813
BioCyc: CPD-109
ChemIDplus: 000095487
ChemSpider: 13882347
EINECS: 202-423-8
CCRIS: 646
NMRShiftDB: 10008598
CambridgeSoft Corporation: 1927
ZINC: ZINC00901022
UM-BBD: c0281
KEGG Compound ID: C01542
ChemDB: 3969469
NCGC: NCGC00091534-01
NIST Chemistry WebBook: 566520844

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,