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CHEBI:50046 - (−)-β-thujone

ChEBI IDCHEBI:50046
ChEBI Name(−)-β-thujone
Stars
ASCII Name(-)-beta-thujone
Last Modified23 May 2008
SubmitterKirill Degtyarenko
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-/m1/s1
InChIKeyUSMNOWBWPHYOEA-KHQFGBGNSA-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)
(−)-β-thujone (CHEBI:50046) is a β-thujone (CHEBI:50044)
(−)-β-thujone (CHEBI:50046) is enantiomer of (+)-β-thujone (CHEBI:50045)
Incoming Relation(s)
(+)-β-thujone (CHEBI:50045) is enantiomer of (−)-β-thujone (CHEBI:50046)
IUPAC Names 
(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
(1R,4R,5S)-thujan-3-one
Synonym  Source
(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-oneIUPAC
Registry NumbersSources
Beilstein:2500357Beilstein