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CHEBI:131503 - α-santalenoic acid

ChEBI IDCHEBI:131503
ChEBI Nameα-santalenoic acid
Stars
ASCII Namealpha-santalenoic acid
DefinitionA sesquiterpenoid that is (+)-α-santalene in which one of the methyl groups attached to the 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
SMILES[H][C@@]12C[C@@]3([H])[C@@]([H])(C1)[C@@]3(C)[C@]2(C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+/t10-,11+,12-,14-,15+/m1/s1
InChIKeyNZSCHTYUGUVLHG-JPPNKFBCSA-N
Species of MetaboliteComponentSourceComments
Solanum lycopersicum (ncbitaxon:4081) - MetaboLights (MTBLS297)
Solanum habrochaites (ncbitaxon:62890) - 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-santalenoic acid (CHEBI:131503) has parent hydride (+)-α-santalene (CHEBI:61677)
α-santalenoic acid (CHEBI:131503) has role insecticide (CHEBI:24852)
α-santalenoic acid (CHEBI:131503) has role plant metabolite (CHEBI:76924)
α-santalenoic acid (CHEBI:131503) is a bridged compound (CHEBI:35990)
α-santalenoic acid (CHEBI:131503) is a sesquiterpenoid (CHEBI:26658)
α-santalenoic acid (CHEBI:131503) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
IUPAC Name 
(2E)-5-[(1R,2S,3R,4S,6R)-2,3-dimethyltricyclo[2.2.1.02,6]heptan-3-yl]-2-methylpent-2-enoic acid
Synonyms  Source
(+)-α-santalenoic acidChEBI
(E)-α-santalenoic acidChEBI
Manual XrefsDatabases
10379949ChemSpider
C00021852KNApSAcK
Registry NumbersSources
Reaxys:10454274Reaxys
CAS:74642-79-8KNApSAcK
Citations