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CHEBI:61678 - (+)-endo-β-bergamotene

ChEBI IDCHEBI:61678
ChEBI Name(+)-endo-β-bergamotene
Stars
ASCII Name(+)-endo-beta-bergamotene
DefinitionA sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer).
Last Modified15 November 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILESC=C1CC[C@H]2C[C@@H]1[C@@]2(C)CCC=C(C)C
InChIInChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1
InChIKeyDGZBGCMPRYFWFF-KKUMJFAQSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(+)-endo-β-bergamotene (CHEBI:61678) has role plant metabolite (CHEBI:76924)
(+)-endo-β-bergamotene (CHEBI:61678) is a bridged compound (CHEBI:35990)
(+)-endo-β-bergamotene (CHEBI:61678) is a sesquiterpene (CHEBI:35189)
Incoming Relation(s)
(E)-endo-β-bergamoten-12-oic acid (CHEBI:131506) has parent hydride (+)-endo-β-bergamotene (CHEBI:61678)
IUPAC Name 
(1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane
UniProt Name  Source
(+)-endo-β-bergamoteneUniProt
Manual XrefsDatabases
C19737KEGG COMPOUND
CPD-11287MetaCyc
Registry NumbersSources
Reaxys:5247121Reaxys
CAS:6895-56-3KEGG COMPOUND
CAS:6895-56-3ChemIDplus
Citations