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CHEBI:68625 - valerena-4,7(11)-diene

ChEBI IDCHEBI:68625
ChEBI Namevalerena-4,7(11)-diene
Stars
DefinitionA bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer).
Last Modified8 October 2012
SubmitterKAX
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILES[H][C@]12CCC(C)=C1[C@H](C=C(C)C)CC[C@H]2C
InChIInChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1
InChIKeyMZZFDMZYIBWOOA-KWCYVHTRSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
valerena-4,7(11)-diene (CHEBI:68625) has role metabolite (CHEBI:25212)
valerena-4,7(11)-diene (CHEBI:68625) is a carbobicyclic compound (CHEBI:36785)
valerena-4,7(11)-diene (CHEBI:68625) is a sesquiterpene (CHEBI:35189)
IUPAC Name 
(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6,7,7a-hexahydro-1H-indene
Synonym  Source
(4S,7R,7aR)-3,7-dimethyl-4-(3,3-dimethylallyl)-2,4,5,6,7,7a-hexahydro-1H-indeneChEBI
UniProt Name  Source
valerena-4,7(11)-dieneUniProt
Registry NumbersSources
Reaxys:8839885Reaxys
Citations