EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:75518 - 2''-O-β-D-glucosylisoscoparin

ChEBI IDCHEBI:75518
ChEBI Name2''-O-β-D-glucosylisoscoparin
Stars
ASCII Name2''-O-beta-D-glucosylisoscoparin
DefinitionA trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by a β-D-glucosyl residue.
Last Modified22 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC28H32O16
Net Charge0
Average Mass624.548
Monoisotopic Mass624.16903
SMILESCOc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O
InChIInChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1
InChIKeyAQQFWSYLUDMDBP-ODEMIOGVSA-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)
2''-O-β-D-glucosylisoscoparin (CHEBI:75518) has functional parent isoscoparin (CHEBI:18200)
2''-O-β-D-glucosylisoscoparin (CHEBI:75518) has role metabolite (CHEBI:25212)
2''-O-β-D-glucosylisoscoparin (CHEBI:75518) is a C-glycosyl compound (CHEBI:20857)
2''-O-β-D-glucosylisoscoparin (CHEBI:75518) is a disaccharide derivative (CHEBI:63353)
2''-O-β-D-glucosylisoscoparin (CHEBI:75518) is a monomethoxyflavone (CHEBI:25401)
2''-O-β-D-glucosylisoscoparin (CHEBI:75518) is a trihydroxyflavone (CHEBI:27116)
IUPAC Name 
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-β-D-glucopyranosyl-D-glucitol
Synonym  Source
isoscoparin 2''-O-glucosideChEBI
Manual XrefsDatabases
LMPK12110747LIPID MAPS