beta-gurjunene (CHEBI:80940)

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ChEBI Name	β-gurjunene

ChEBI ID	CHEBI:80940

ChEBI ASCII Name	beta-gurjunene

Definition	A carbotricyclic compound and sesquiterpene that is decahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, and 4, and by a methylidene group at position 7 (the (1aR,4R,4aR,7aR,7bR)- stereoisomer). It has been isolated from several plant species such as Acorus calamus and Pinus peuce.

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

Supplier Information

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Formula

C15H24

Net Charge

Average Mass

204.357

Monoisotopic Mass

204.18780

InChI

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1

InChIKey

IRCZVRWQUNZGSH-DKTYCGPESA-N

SMILES

[C@]12([C@@]([C@@H](CC[C@@]3([C@]1(C3(C)C)[H])[H])C)(CCC2=C)[H])[H]

Metabolite of Species	Details
Zanthoxylum rugosum (IPNI:776001-1)	Found in root (BTO:0001188). See: DOI
Irvingia barteri (IPNI:813759-1)	Found in leaf (BTO:0000713). See: PubMed
Murraya koenigii (NCBI:txid159030)	Found in leaf (BTO:0000713). See: PubMed
Salvia reuteriana (NCBI:txid1685715)	See: PubMed
Acorus calamus (NCBI:txid4465)	See: DOI
Eryngium billardierei (NCBI:txid49862)	Found in aerial part (BTO:0001658). See: DOI
Penicillium roqueforti (NCBI:txid5082)	See: PubMed
Ferula communis (NCBI:txid54829)	Found in flower (BTO:0000469). Isolated from flower head. See: DOI
Valeriana wallichii (NCBI:txid59170)	Found in root (BTO:0001188). See: DOI
Pinus peuce (NCBI:txid71646)	See: PubMed
Pinus heldreichii (NCBI:txid88729)	See: PubMed
Salvia leucantha (NCBI:txid933138)	Found in leaf (BTO:0000713). See: PubMed

Roles Classification
Biological Role(s):	volatile oil component Any plant metabolite that is found naturally as a component of a volatile oil. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. Penicillium metabolite Any fungal metabolite produced during a metabolic reaction in Penicillium.

ChEBI Ontology
Outgoing	β-gurjunene (CHEBI:80940) has role Penicillium metabolite (CHEBI:76964) β-gurjunene (CHEBI:80940) has role plant metabolite (CHEBI:76924) β-gurjunene (CHEBI:80940) has role volatile oil component (CHEBI:27311) β-gurjunene (CHEBI:80940) is a carbotricyclic compound (CHEBI:38032) β-gurjunene (CHEBI:80940) is a sesquiterpene (CHEBI:35189)

IUPAC Name

(1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidenedecahydro-1H-cyclopropa[e]azulene

Registry Number	Type	Source
73464-47-8	CAS Registry Number	ChemIDplus

Last Modified

21 July 2020