input word = C00005876

Metabolite InformationStructural formula
Name Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside
Formula C38H40O20
Mw 816.21129372
CAS RN 168781-59-7
C_ID C00005876 ,
InChIKey GCZWMUSXVIZQRI-GIWWZWIGNA-N
InChICode InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)44)3-8-25(43)53-14-24-29(46)31(48)33(50)37(56-24)58-36-32(49)28(45)23(13-39)55-38(36)57-35-30(47)26-19(42)11-18(41)12-20(26)54-34(35)16-4-6-17(40)7-5-16/h3-12,23-24,28-29,31-33,36-42,44-46,48-50H,13-14H2,1-2H3/b8-3+/t23-,24+,28-,29+,31-,32-,33+,36+,37-,38-/m0/s1
SMILES COc1cc(/C=C/C(=O)OCC2O[C@@H](O[C@@H]3C(O)[C@@H](O)C(CO)O[C@H]3Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)[C@@H]2O)cc(OC)c1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeThevetia peruviana Ref.
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OrganismThevetia peruviana
ReferenceHarborne, The Handbook of Natural Flavonoids, 1, (1999), 297.Flavonol O-glycosides

Abe,Phytochem.,40,(1995),577