CHEBI:61678 - (+)-endo-β-bergamotene

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (+)-endo-β-bergamotene
ChEBI ID CHEBI:61678
ChEBI ASCII Name (+)-endo-beta-bergamotene
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C15H24
Net Charge 0
Average Mass 204.35110
Monoisotopic Mass 204.18780
InChI InChI=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
InChIKey DGZBGCMPRYFWFF-KKUMJFAQSA-N
SMILES CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (+)-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 (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
Synonym Source
(+)-endo-β-bergamotene UniProt
Manual Xrefs Databases
C19737 KEGG COMPOUND
CPD-11287 MetaCyc
View more database links
Registry Numbers Types Sources
5247121 Reaxys Registry Number Reaxys
6895-56-3 CAS Registry Number KEGG COMPOUND
6895-56-3 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
19155349 PubMed citation Europe PMC
Last Modified
15 November 2016