BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Cyclohexanone

Graphical representations:

Cyclohexanone image

View large 3D structure

Molecular Formula: C6 H10 O

Natural Isotopic Abundance Mass: 98.143

Mono-Isotopic Molecular Masses:

  • C12N14: 98.0731649431
  • C13N14: 104.0932939699
  • C12N15: 98.0731649431
  • C13N15: 104.0932939699

InChI String: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

canonical and isomeric SMILES: C1CCC(=O)CC1

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
cyclohexanone

PubChem Substance (SID):   85165197   14709550   3704
PubChem Compound (CID):   7967
KEGG: Compound ID   C02019
CAS Registry IDs:   108-94-1   11119-77-0   9003-41-2   9075-99-4
PDB Chemical Component   CYH   XTS
Miscellaneous Databases and IDs:   Sigma-Aldrich W390909_ALDRICH   ChEBI CHEBI:17854   ChemIDplus 009003412   ChemSpider 11611944   NMRShiftDB 10005716   EPA DSSTox 359   BindingDB 6   UM-BBD c0195   SMID CYH   DrugBank DB02060   ChemDB 3969547   NCGC NCGC00091786-01   NIST Chemistry WebBook 3418309825

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773