CHEBI:50040 - thujone

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ChEBI Name thujone
ChEBI ID CHEBI:50040
Definition A thujane monoterpenoid that is thujane subtituted by an oxo group at position 3.
Stars 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 152.120
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.
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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
19 March 2014