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CHEBI:80749 - α-cadinene

ChEBI IDCHEBI:80749
ChEBI Nameα-cadinene
Stars
ASCII Namealpha-cadinene
DefinitionA cadinene sesquiterpene that consists of 1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene having two methyl substituents at positions 1 and 4 (the 1S,4aS,8aS-configuration).
Last Modified19 November 2021
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILES[H][C@@]12CCC(C)=C[C@@]1([H])[C@H](C(C)C)CC=C2C
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyQMAYBMKBYCGXDH-KKUMJFAQSA-N
Species of MetaboliteComponentSourceComments
Astragalus microcephalus (ncbitaxon:1960787) aerial part (BTO:0001658) DOI (10.1080/10412905.2006.9699392)
Baccharoides lilacina (IPNI:20008441-1) aerial part (BTO:0001658) PubMed (23678821)
Cistus creticus (ncbitaxon:191224) leaf (BTO:0000713) PubMed (9342956)
Dryopteris fragrans (ncbitaxon:239565) - PubMed (16913486)
Gynura cusimbua (ncbitaxon:1535311) aerial part (BTO:0001658) DOI (10.1080/10412905.2007.9699219)
Litsea paludosa (IPNI:465919-1) - DOI (10.1080/10412905.2005.9698919)
Melissa officinalis (ncbitaxon:39338) - PubMed (34356313)
Pinus heldreichii (ncbitaxon:88729) - PubMed (17510986)
Pinus sylvestris (ncbitaxon:3349) - PubMed (18372084)
Roles Classification
Biological Roles:
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
ChEBI Ontology
Outgoing Relation(s)
α-cadinene (CHEBI:80749) has role volatile oil component (CHEBI:27311)
α-cadinene (CHEBI:80749) is a cadinene (CHEBI:22976)
α-cadinene (CHEBI:80749) is a hexahydronaphthalenes (CHEBI:142348)
IUPAC Name 
(1S,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene
Synonyms  Source
(1S,4aR,8aR)-1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthaleneChEBI
(−)-cadina-4,9-dieneChemIDplus
(−)-α-cadineneChemIDplus
UniProt Name  Source
α-cadineneUniProt
Manual XrefsDatabases
16737087ChemSpider
C00020051KNApSAcK
C16815KEGG COMPOUND
CPD-8788MetaCyc
FDB017447FooDB
HMDB0038205HMDB
Registry NumbersSources
CAS:11044-40-9ChemIDplus
CAS:24406-05-1NIST Chemistry WebBook
CAS:24406-05-1ChemIDplus
Citations