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CHEBI:131505 - α-bergamotenoic acid

ChEBI IDCHEBI:131505
ChEBI Nameα-bergamotenoic acid
Stars
ASCII Namealpha-bergamotenoic acid
DefinitionA sesquiterpenoid that is α-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid.
Last Modified15 November 2016
Submittermwilliams
DownloadsMolfile
FormulaC15H22O2
Net Charge0
Average Mass234.339
Monoisotopic Mass234.16198
SMILESCC1=CCC2CC1C2(C)CC/C=C(/C)C(=O)O
InChIInChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-
InChIKeyCTORLPNPQPAKGI-WZUFQYTHSA-N
Species of MetaboliteComponentSourceComments
Solanum habrochaites (ncbitaxon:62890) - MetaboLights (MTBLS297)
Solanum lycopersicum (ncbitaxon:4081) - MetaboLights (MTBLS297)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
insecticide  Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.
ChEBI Ontology
Outgoing Relation(s)
α-bergamotenoic acid (CHEBI:131505) has functional parent α-bergamotene (CHEBI:62755)
α-bergamotenoic acid (CHEBI:131505) has role insecticide (CHEBI:24852)
α-bergamotenoic acid (CHEBI:131505) has role plant metabolite (CHEBI:76924)
α-bergamotenoic acid (CHEBI:131505) is a bridged compound (CHEBI:35990)
α-bergamotenoic acid (CHEBI:131505) is a sesquiterpenoid (CHEBI:26658)
α-bergamotenoic acid (CHEBI:131505) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
IUPAC Name 
(2Z)-5-(2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl)-2-methylpent-2-enoic acid
Synonym  Source
(Z)-α-bergamotenoic acidHMDB
Manual XrefsDatabases
HMDB0036392HMDB
35014137ChemSpider
Registry NumbersSources
CAS:124439-27-6HMDB