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CHEBI:70034 - cajanol

Default Structure
ChEBI IDCHEBI:70034
ChEBI Namecajanol
Stars
DefinitionA hydroxyisoflavanone that is (3S)-isoflavanone substituted by hydroxy groups at positions 5 and 4' and methoxy groups at positions 7 and 2' respectively. It has been isolated from Crotalaria lachnophora.
Secondary ChEBI IDCHEBI:3298
Last Modified4 June 2015
DownloadsMolfile
FormulaC17H16O6
Net Charge0
Average Mass316.309
Monoisotopic Mass316.09469
SMILESCOc1cc(O)c2c(c1)OC[C@H](c1ccc(O)cc1OC)C2=O
InChIInChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1
InChIKeyRYYWWFXWFMYKJM-GFCCVEGCSA-N
Species of MetaboliteComponentSourceComments
Crotalaria lachnophora (IPNI:488342-1) whole plant (BTO:0001461) PubMed (21265557) Chloroform soluble fraction of CH2Cl2/MeOH (1:1) crude extract of dried and powdered whole plant
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)
cajanol (CHEBI:70034) has functional parent (3S)-isoflavanone (CHEBI:85935)
cajanol (CHEBI:70034) has role plant metabolite (CHEBI:76924)
cajanol (CHEBI:70034) is a hydroxyisoflavanone (CHEBI:72739)
cajanol (CHEBI:70034) is a methoxyisoflavanone (CHEBI:72740)
IUPAC Name 
(3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one
Manual XrefsDatabases
C00002513KNApSAcK
C10204KEGG COMPOUND
Registry NumbersSources
Reaxys:21312882Reaxys
CAS:61020-70-0KEGG COMPOUND
CAS:61020-70-0ChemIDplus
Citations