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> Main
CHEBI:17854 - cyclohexanone
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ChEBI Ontology
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ChEBI Name
cyclohexanone
ChEBI ID
CHEBI:17854
Definition
A cyclic ketone that consists of cyclohexane bearing a single oxo substituent.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:4014, CHEBI:41770, CHEBI:14052, CHEBI:23481
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Formula
C6H10O
Net Charge
0
Average Mass
98.14300
Monoisotopic Mass
98.07316
InChI
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKey
JHIVVAPYMSGYDF-UHFFFAOYSA-N
SMILES
O=C1CCCCC1
Roles Classification
Biological Role
(s):
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
cyclohexanone (
CHEBI:17854
)
has role
human xenobiotic metabolite (
CHEBI:76967
)
cyclohexanone (
CHEBI:17854
)
is a
cyclohexanones (
CHEBI:23482
)
Incoming
(1
S
,2
S
,3
S
)-3-methoxy-2-[(2
E
)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde (
CHEBI:48411
)
has functional parent
cyclohexanone (
CHEBI:17854
)
(2
S
,3
S
,4
S
)-4-(hydroxymethyl)-2-methoxy-3-[(2
E
)-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
Sources
CYCLOHEXANONE
PDBeChem
Cyclohexanone
KEGG COMPOUND
cyclohexanone
UniProt
Cyclohexyl ketone
ChemIDplus
Ketocyclohexane
HMDB
Ketohexamethylene
ChemIDplus
Oxocyclohexane
HMDB
Manual Xrefs
Databases
1308
PPDB
C00414
KEGG COMPOUND
c0195
UM-BBD
Cyclohexanone
Wikipedia
CYCLOHEXANONE
MetaCyc
CYH
PDBeChem
DB02060
DrugBank
GB310055
Patent
HMDB0003315
HMDB
US2223493
Patent
US2223494
Patent
US2285914
Patent
View more database links
Registry Numbers
Types
Sources
108-94-1
CAS Registry Number
KEGG COMPOUND
108-94-1
CAS Registry Number
NIST Chemistry WebBook
108-94-1
CAS Registry Number
ChemIDplus
385735
Reaxys Registry Number
Reaxys
Citations
Types
Sources
20928898
PubMed citation
Europe PMC
21556397
PubMed citation
Europe PMC
21647476
PubMed citation
Europe PMC
21766129
PubMed citation
Europe PMC
7814101
PubMed citation
Europe PMC
Last Modified
23 October 2015