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> Main
CHEBI:50040 - thujone
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ChEBI Name
thujone
ChEBI ID
CHEBI:50040
Definition
A thujane monoterpenoid that is thujane substituted by an oxo group at position 3.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C10H16O
Net Charge
0
Average Mass
152.23344
Monoisotopic Mass
152.12012
InChI
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
InChIKey
USMNOWBWPHYOEA-UHFFFAOYSA-N
SMILES
CC(C)C12CC1C(C)C(=O)C2
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
thujone (
CHEBI:50040
)
has role
plant metabolite (
CHEBI:76924
)
thujone (
CHEBI:50040
)
is a
cyclic terpene ketone (
CHEBI:36130
)
thujone (
CHEBI:50040
)
is a
thujane monoterpenoid (
CHEBI:50041
)
Incoming
α-thujone (
CHEBI:50042
)
is a
thujone (
CHEBI:50040
)
β-thujone (
CHEBI:50044
)
is a
thujone (
CHEBI:50040
)
IUPAC Name
thujan-3-one
Synonyms
Sources
3-thujanone
NIST Chemistry WebBook
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
IUPAC
Manual Xrefs
Databases
HMDB0041631
HMDB
Thujone
Wikipedia
View more database links
Registry Numbers
Types
Sources
1125-12-8
CAS Registry Number
NIST Chemistry WebBook
1860055
Beilstein Registry Number
Beilstein
Last Modified
05 March 2020