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: C6H12O2

Natural Isotopic Abundance Mass: 116.15828

Mono-Isotopic Molecular Masses:

  • C12N14: 116.0837296294
  • C13N14: 122.1038586562
  • C12N15: 116.0837296294
  • C13N15: 122.1038586562

InChI string: InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+

Beilstein Registry Number: 1340578
CAS Registry number: 1792-81-0
CAS Registry number: 1792-81-0 931-17-9
ChEBI: CHEBI:32329
ChemIDplus: 001792810
ChemSpider: 83866
KEGG Compound ID: C12313
MDL number: MFCD00064944
MMCD: cq_08854
NIST Chemistry WebBook: 1464607936
PubChem Compound (CID): 92903
Sigma-Aldrich: 361267_ALDRICH
ZINC: ZINC12358869

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,