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CHEBI:138047 - β-thujene

ChEBI IDCHEBI:138047
ChEBI Nameβ-thujene
Stars
ASCII Namebeta-thujene
DefinitionA thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively.
Last Modified9 September 2021
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC10H16
Net Charge0
Average Mass136.238
Monoisotopic Mass136.12520
SMILESCC1C=CC2(C(C)C)CC12
InChIInChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3
InChIKeyGJYKUZUTZNTBEC-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pleodendron costaricense (ncbitaxon:549616)
bark (BTO:0001301) PubMed (16872133)
leaf (BTO:0000713) PubMed (16872133)
Pinus densiflora (ncbitaxon:77912) amniotic fluid (BTO:0000068) PubMed (15187434) Isolated from the essential oil of the needles
Curcuma (ncbitaxon:99568) tuber (BTO:0001400) Article (Journal of Jiangxi Normal University(Natural Science), 2000, 24, 274-277)
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-thujene (CHEBI:138047) has role plant metabolite (CHEBI:76924)
β-thujene (CHEBI:138047) is a polycyclic olefin (CHEBI:35714)
β-thujene (CHEBI:138047) is a thujene (CHEBI:50030)
IUPAC Name 
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
UniProt Name  Source
β-thujeneUniProt
Manual XrefsDatabases
CPD-20224MetaCyc
C00041376KNApSAcK
Registry NumbersSources
Reaxys:2498410Reaxys
CAS:28634-89-1KNApSAcK
Citations