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CHEBI:17854 - cyclohexanone

ChEBI IDCHEBI:17854
ChEBI Namecyclohexanone
Stars
DefinitionA cyclic ketone that consists of cyclohexane bearing a single oxo substituent.
Secondary ChEBI IDsCHEBI:4014, CHEBI:14052, CHEBI:23481, CHEBI:41770
Last Modified23 October 2015
DownloadsMolfile
FormulaC6H10O
Net Charge0
Average Mass98.145
Monoisotopic Mass98.07316
SMILESO=C1CCCCC1
InChIInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKeyJHIVVAPYMSGYDF-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
cyclohexanone (CHEBI:17854) has role human xenobiotic metabolite (CHEBI:76967)
cyclohexanone (CHEBI:17854) is a cyclohexanones (CHEBI:23482)
Incoming Relation(s)
(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde (CHEBI:48411) has functional parent cyclohexanone (CHEBI:17854)
(2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48410) has functional parent cyclohexanone (CHEBI:17854)
4-oxocyclohexanecarboxylic acid (CHEBI:1921) has functional parent cyclohexanone (CHEBI:17854)
fumagalone (CHEBI:48530) has functional parent cyclohexanone (CHEBI:17854)
IUPAC Name 
cyclohexanone
Synonyms  Source
CyclohexanoneKEGG COMPOUND
CYCLOHEXANONEPDBeChem
Cyclohexyl ketoneChemIDplus
KetocyclohexaneHMDB
KetohexamethyleneChemIDplus
OxocyclohexaneHMDB
UniProt Name  Source
cyclohexanoneUniProt
Manual XrefsDatabases
1308PPDB
C00414KEGG COMPOUND
c0195UM-BBD
CyclohexanoneWikipedia
CYCLOHEXANONEMetaCyc
CYHPDBeChem
DB02060DrugBank
GB310055Patent
HMDB0003315HMDB
US2223493Patent
US2223494Patent
US2285914Patent
Registry NumbersSources
Reaxys:385735Reaxys
CAS:108-94-1NIST Chemistry WebBook
CAS:108-94-1KEGG COMPOUND
CAS:108-94-1ChemIDplus
Citations