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CHEBI:67345 - candidachalcone

Default Structure
ChEBI IDCHEBI:67345
ChEBI Namecandidachalcone
Stars
DefinitionA member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida.
Last Modified4 December 2013
DownloadsMolfile
FormulaC21H22O6
Net Charge0
Average Mass370.401
Monoisotopic Mass370.14164
SMILESCOc1cc(O)c(/C=C\C(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C21H22O6/c1-21(2,26)11-10-15-17(24)12-18(27-3)19(20(15)25)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24-26H,1-3H3/b9-6+,11-10-
InChIKeyKOWOOXVTWKELMT-RQDFUGDESA-N
Species of MetaboliteComponentSourceComments
Tephrosia candida (IPNI:520444-1) aerial part (BTO:0001658) PubMed (21510635) CH2Cl2-MeOH (1:1) extract of crushed, air-dried aerial parts
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
candidachalcone (CHEBI:67345) has functional parent trans-chalcone (CHEBI:48965)
candidachalcone (CHEBI:67345) has role metabolite (CHEBI:25212)
candidachalcone (CHEBI:67345) has role plant metabolite (CHEBI:76924)
candidachalcone (CHEBI:67345) is a chalcones (CHEBI:23086)
candidachalcone (CHEBI:67345) is a monomethoxybenzene (CHEBI:25235)
candidachalcone (CHEBI:67345) is a resorcinols (CHEBI:33572)
candidachalcone (CHEBI:67345) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(2E)-1-{2,4-dihydroxy-3-[(1Z)-3-hydroxy-3-methylbut-1-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
Registry NumbersSources
Reaxys:21534249Reaxys
Citations