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CHEBI:50043 - (+)-α-thujone

ChEBI IDCHEBI:50043
ChEBI Name(+)-α-thujone
Stars
ASCII Name(+)-alpha-thujone
DefinitionThe (1R,4S,5S)-stereoisomer of α-thujone.
Secondary ChEBI IDCHEBI:63903
Last Modified19 March 2014
SubmitterKirill Degtyarenko, Kristian Axelsen
DownloadsMolfile
FormulaC10H16O
Net Charge0
Average Mass152.237
Monoisotopic Mass152.12012
SMILES[H][C@@]12C[C@]1(C(C)C)CC(=O)[C@H]2C
InChIInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1
InChIKeyUSMNOWBWPHYOEA-OYNCUSHFSA-N
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)
(+)-α-thujone (CHEBI:50043) is a α-thujone (CHEBI:50042)
(+)-α-thujone (CHEBI:50043) is enantiomer of (−)-α-thujone (CHEBI:9577)
Incoming Relation(s)
(−)-α-thujone (CHEBI:9577) is enantiomer of (+)-α-thujone (CHEBI:50043)
IUPAC Names 
(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
(1R,4S,5S)-thujan-3-one
Synonyms  Source
(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-oneIUPAC
(1S,4S,5R)-(+)-3-ThujanoneChemIDplus
(+)-3-ThujoneChemIDplus
d-IsothujoneChemIDplus
d-ThujoneChemIDplus
(+)-IsothujoneChemIDplus
UniProt Name  Source
(+)-thujan-3-oneUniProt
Registry NumbersSources
Beilstein:2500356Beilstein