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CHEBI:68923 - bruceolline L

Default Structure
ChEBI IDCHEBI:68923
ChEBI Namebruceolline L
Stars
DefinitionAn indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis.
Last Modified6 February 2018
DownloadsMolfile
FormulaC13H15NO2
Net Charge0
Average Mass217.268
Monoisotopic Mass217.11028
SMILESCC(C)[C@@H](O)C(=O)c1cnc2ccccc12
InChIInChI=1S/C13H15NO2/c1-8(2)12(15)13(16)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14-15H,1-2H3/t12-/m1/s1
InChIKeyWSNIHKDHYATUSE-GFCCVEGCSA-N
Species of MetaboliteComponentSourceComments
Brucea mollis (ncbitaxon:43723) stem (BTO:0001300) PubMed (22070654) Ethanolic extract of air-dried and powdered stems
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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)
bruceolline L (CHEBI:68923) has role plant metabolite (CHEBI:76924)
bruceolline L (CHEBI:68923) is a aromatic ketone (CHEBI:76224)
bruceolline L (CHEBI:68923) is a indole alkaloid (CHEBI:38958)
bruceolline L (CHEBI:68923) is a secondary alcohol (CHEBI:35681)
bruceolline L (CHEBI:68923) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name 
(2R)-2-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-1-one
Registry NumbersSources
Reaxys:22123606Reaxys
Citations