EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:64454 - (+)-kotanin

ChEBI IDCHEBI:64454
ChEBI Name(+)-kotanin
Stars
DefinitionA member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971.
Last Modified1 May 2012
SubmitterGareth Owen
DownloadsMolfile
FormulaC24H22O8
Net Charge0
Average Mass438.432
Monoisotopic Mass438.13147
SMILESCOc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12
InChIInChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3
InChIKeyCSJOUDOXDHMIAH-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)
(+)-kotanin (CHEBI:64454) has functional parent orlandin (CHEBI:64473)
(+)-kotanin (CHEBI:64454) has role metabolite (CHEBI:25212)
(+)-kotanin (CHEBI:64454) is a 8,8'-bicoumarins (CHEBI:64462)
IUPAC Name 
(P)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione
Synonyms  Source
kotaninChemIDplus
(S)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dioneChEBI
(aS)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dioneChEBI
(P)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dioneChEBI
(S)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dioneChEBI
(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dioneChEBI
Registry NumbersSources
Reaxys:9527113Reaxys
CAS:27909-08-6ChemIDplus
Citations