input word = C00013805

Metabolite InformationStructural formula
Name Kaempferol 3-(2'''-(E)-caffeoylglucosyl)-(1->2)-glucoside-7-cellobioside
3-[[2-O-[2-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-7-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Formula C48H56O29
Mw 1096.29072583
CAS RN 220342-45-0
C_ID C00013805 ,
InChIKey CZBTUCJIUINASC-YMIIEJJGNA-N
InChICode InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+/t24-,25+,26-,27+,30-,31-,32-,34+,35+,36+,37-,38-,39-,41-,43+,44+,45-,46+,47+,48+/m1/s1
SMILES c1c(ccc(c1)O)c1oc2c(c(=O)c1O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)c(cc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeBrassica oleracea Ref.
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