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CHEBI:80940 - β-gurjunene

ChEBI IDCHEBI:80940
ChEBI Nameβ-gurjunene
Stars
ASCII Namebeta-gurjunene
DefinitionA 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.
Last Modified21 July 2020
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILES[H][C@@]12C(=C)CC[C@]1([H])[C@H](C)CC[C@@]1([H])C(C)(C)[C@@]21[H]
InChIInChI=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
InChIKeyIRCZVRWQUNZGSH-DKTYCGPESA-N
Species of MetaboliteComponentSourceComments
Zanthoxylum rugosum (IPNI:776001-1) root (BTO:0001188) DOI (10.1080/10412905.1999.9701063)
Penicillium roqueforti (ncbitaxon:5082) - PubMed (12381151)
Acorus calamus (ncbitaxon:4465) - DOI (10.1080/10412905.2002.9699886)
Eryngium billardierei (ncbitaxon:49862) aerial part (BTO:0001658) DOI (10.1080/10412905.2004.9698648)
Ferula communis (ncbitaxon:54829) flower (BTO:0000469) DOI (10.1080/10412905.2005.9698861) Isolated from flower head.
Pinus heldreichii (ncbitaxon:88729) - PubMed (17510986)
Valeriana wallichii (ncbitaxon:59170) root (BTO:0001188) DOI (10.1080/10412905.2005.9698945)
Pinus peuce (ncbitaxon:71646) - PubMed (18649304)
Salvia leucantha (ncbitaxon:933138) leaf (BTO:0000713) PubMed (20614830)
Murraya koenigii (ncbitaxon:159030) leaf (BTO:0000713) PubMed (22428264)
Salvia reuteriana (ncbitaxon:1685715) - PubMed (22799099)
Irvingia barteri (IPNI:813759-1) leaf (BTO:0000713) PubMed (23413580)
Roles Classification
Biological Roles:
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.
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
ChEBI Ontology
Outgoing Relation(s)
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
Synonym  Source
beta-gurjuneneChemIDplus
UniProt Name  Source
β-gurjuneneUniProt
Manual XrefsDatabases
C17120KEGG COMPOUND
FDB001866FooDB
C00034456KNApSAcK
CPD-8753MetaCyc
Registry NumbersSources
CAS:73464-47-8ChemIDplus
Citations