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: C6H10O2

Natural Isotopic Abundance Mass: 114.1424

Mono-Isotopic Molecular Masses:

  • C12N14: 114.0680795652
  • C13N14: 120.088208592
  • C12N15: 114.0680795652
  • C13N15: 120.088208592

InChI string: InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

PubChem Compound (CID): 10401
CAS Registry number: 502-44-3
Sigma-Aldrich: 21510_FLUKA
ChEBI: CHEBI:17915
EPA DSSTox: 27160
ChemSpider: 13450342
NMRShiftDB: 20027529
KEGG Compound ID: C01880
ChemDB: 6660669
Thomson Pharma: 00277050
NIST Chemistry WebBook: 4001303768
MMCD: cq_01208
MDL: MFCD00003267

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,