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CHEBI:50040 - thujone

ChEBI IDCHEBI:50040
ChEBI Namethujone
Stars
DefinitionA thujane monoterpenoid that is thujane substituted by an oxo group at position 3.
Last Modified5 March 2020
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC10H16O
Net Charge0
Average Mass152.237
Monoisotopic Mass152.12012
SMILESCC1C(=O)CC2(C(C)C)CC12
InChIInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
InChIKeyUSMNOWBWPHYOEA-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
α-thujone (CHEBI:50042) is a thujone (CHEBI:50040)
β-thujone (CHEBI:50044) is a thujone (CHEBI:50040)
IUPAC Name 
thujan-3-one
Synonyms  Source
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-oneIUPAC
3-thujanoneNIST Chemistry WebBook
Manual XrefsDatabases
ThujoneWikipedia
HMDB0041631HMDB
Registry NumbersSources
Beilstein:1860055Beilstein
CAS:1125-12-8NIST Chemistry WebBook