(-)-alpha-thujone (CHEBI:9577)

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ChEBI Name	(−)-α-thujone

ChEBI ID	CHEBI:9577

ChEBI ASCII Name	(-)-alpha-thujone

Definition	The (1S,4R,5R)-stereoisomer of α-thujone.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C10H16O

Net Charge

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/t7-,8-,10+/m1/s1

InChIKey

USMNOWBWPHYOEA-MRTMQBJTSA-N

SMILES

[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C

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. (via thujone )

ChEBI Ontology
Outgoing	(−)-α-thujone (CHEBI:9577) is a α-thujone (CHEBI:50042) (−)-α-thujone (CHEBI:9577) is enantiomer of (+)-α-thujone (CHEBI:50043)

Incoming	(+)-α-thujone (CHEBI:50043) is enantiomer of (−)-α-thujone (CHEBI:9577)

IUPAC Names

(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

(1S,4R,5R)-thujan-3-one

Synonyms	Sources
(−)-3-thujanone	NIST Chemistry WebBook
(1S,4R,5R)-(−)-3-thujanone	NIST Chemistry WebBook
(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one	IUPAC
[1S-(1α,4α,5α)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one	NIST Chemistry WebBook
α-thujone	NIST Chemistry WebBook
l-thujone	ChemIDplus
Thujon	ChemIDplus
Thujone	KEGG COMPOUND

Last Modified

28 July 2014