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	No supplier information found for this compound.

Download	Molfile XML SDF

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