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CHEBI:7910 - paniculatin

ChEBI IDCHEBI:7910
ChEBI Namepaniculatin
Stars
DefinitionA hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and β-D-glucopyranosyl residues at positions 6 and 8 via C-glycosidic linkages.
Last Modified24 June 2015
DownloadsMolfile
FormulaC27H30O15
Net Charge0
Average Mass594.522
Monoisotopic Mass594.15847
SMILESO=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
InChIKeyISNRVVKKHPECQN-BOLWDHOCSA-N
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)
paniculatin (CHEBI:7910) has functional parent isoflavone (CHEBI:18220)
paniculatin (CHEBI:7910) has role plant metabolite (CHEBI:76924)
paniculatin (CHEBI:7910) is a C-glycosyl compound (CHEBI:20857)
paniculatin (CHEBI:7910) is a hydroxyisoflavone (CHEBI:38755)
Manual XrefsDatabases
C10513KEGG COMPOUND
C00002557KNApSAcK
LMPK12050162LIPID MAPS
Registry NumbersSources
Reaxys:5210257Reaxys
CAS:32361-88-9KEGG COMPOUND
CAS:32361-88-9ChemIDplus
Citations