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CHEBI:192967 - 1-epi-bicyclosesquiphellandrene

ChEBI IDCHEBI:192967
ChEBI Name1-epi-bicyclosesquiphellandrene
Stars
ASCII Name1-epi-bicyclosesquiphellandrene
DefinitionAn octahydronaphthalene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by isopropyl, methyl, and methylidene groups at positions 1, 4 and 7, respectively (the (1S,4R,4aS)-stereoisomer).
Last Modified12 August 2022
SubmitterAdnan
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILES[H][C@@]12CCC(=C)C=C1[C@H](C(C)C)CC[C@H]2C
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14+/m1/s1
InChIKeyRNDFUOKDULDZPR-RDBSUJKOSA-N
Species of MetaboliteComponentSourceComments
Ocimum basilicum (ncbitaxon:39350) - DOI (10.1016/0031-9422(74)80097-X)
Pinus nigra (ncbitaxon:58042) - DOI (10.1080/10412905.1996.9700644)
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.
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
ChEBI Ontology
Outgoing Relation(s)
1-epi-bicyclosesquiphellandrene (CHEBI:192967) has role plant metabolite (CHEBI:76924)
1-epi-bicyclosesquiphellandrene (CHEBI:192967) has role volatile oil component (CHEBI:27311)
1-epi-bicyclosesquiphellandrene (CHEBI:192967) is a octahydronaphthalenes (CHEBI:138397)
1-epi-bicyclosesquiphellandrene (CHEBI:192967) is a sesquiterpene (CHEBI:35189)
IUPAC Name 
(1S,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Synonym  Source
1-epibicyclosesquiphellandreneKNApSAcK
Manual XrefsDatabases
C00020063KNApSAcK
FDB016011FooDB
HMDB0037030HMDB
Registry NumbersSources
CAS:54274-73-6KNApSAcK
Citations