ChEBI logo

ChEBI


    The database and ontology of Chemical Entities of Biological Interest

spacer

(−)-α-thujone (CHEBI:9577)

Search for only All in ChEBI

Main     ChEBI Ontology     Automatic Xrefs      
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
See structure as:  Image  Applet
Save molfile Download Molfile
Formula Source
C10H16O KEGG COMPOUND
Net Charge 0
Average Mass 152.23344
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 secondary metabolite
Any plant metabolite that is not directly involved in the normal growth, development or reproduction of plants.
(via thujone )
View more on the ChEBI Ontology
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
Database Links Databases
C09906 KEGG COMPOUND
CPD-14067 MetaCyc
LMPR0102120019 LIPID MAPS
View more database links
Registry Numbers Types Sources
4660369 Beilstein Registry Number ChemIDplus
4660369 Reaxys Registry Number Reaxys
546-80-5 CAS Registry Number ChemIDplus
546-80-5 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
17260254 PubMed citation CiteXplore
24486357 PubMed citation CiteXplore
Last Modified
19 mars 2014

spacer
spacer