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CHEBI:64465 - demethylkotanin

ChEBI IDCHEBI:64465
ChEBI Namedemethylkotanin
Stars
DefinitionA member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy group at position 7 is replaced by a hydroxy group. A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971.
Last Modified1 May 2012
SubmitterGareth Owen
DownloadsMolfile
FormulaC23H20O8
Net Charge0
Average Mass424.405
Monoisotopic Mass424.11582
SMILESCOc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12
InChIInChI=1S/C23H20O8/c1-10-6-12(24)20(22-18(10)14(28-4)8-16(25)30-22)21-13(27-3)7-11(2)19-15(29-5)9-17(26)31-23(19)21/h6-9,24H,1-5H3
InChIKeyWNAATGJTLYDMRY-UHFFFAOYSA-N
Roles Classification
Biological Role:
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)
demethylkotanin (CHEBI:64465) has functional parent orlandin (CHEBI:64473)
demethylkotanin (CHEBI:64465) has role metabolite (CHEBI:25212)
demethylkotanin (CHEBI:64465) is a 8,8'-bicoumarins (CHEBI:64462)
IUPAC Name 
7-hydroxy-4,4',7'-trimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione
Synonym  Source
desmethylkotaninChEBI
Registry NumbersSources
Reaxys:1411948Reaxys
Citations