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CHEBI:10440 - (−)-β-santalene

Default Structure
ChEBI IDCHEBI:10440
ChEBI Name(−)-β-santalene
Stars
ASCII Name(-)-beta-santalene
DefinitionA sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer).
Last Modified25 March 2015
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1
InChIKeyPGBNIHXXFQBCPU-ILXRZTDVSA-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)
(−)-β-santalene (CHEBI:10440) has role plant metabolite (CHEBI:76924)
(−)-β-santalene (CHEBI:10440) is a bridged compound (CHEBI:35990)
(−)-β-santalene (CHEBI:10440) is a carbobicyclic compound (CHEBI:36785)
(−)-β-santalene (CHEBI:10440) is a polycyclic olefin (CHEBI:35714)
(−)-β-santalene (CHEBI:10440) is a sesquiterpene (CHEBI:35189)
IUPAC Name 
(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane
Synonyms  Source
(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptaneChEBI
beta-SantaleneKEGG COMPOUND
UniProt Name  Source
(−)-β-santaleneUniProt
Manual XrefsDatabases
C00003181KNApSAcK
C09718KEGG COMPOUND
CPD-11378MetaCyc
WO2010067309Patent
Registry NumbersSources
Reaxys:3126764Reaxys
CAS:511-59-1KEGG COMPOUND
CAS:511-59-1ChemIDplus
Citations