input word = C00056410

Metabolite InformationStructural formula
Name Ilexpernoside H
Formula C47H76O18
Mw 928.50316563
CAS RN 1068611-88-0
C_ID C00056410
InChIKey DLXQOPJKFDKIKX-RVDIZQJFSA-N
InChICode InChI=1S/C47H76O18/c1-21-9-14-47(42(59)65-41-36(57)34(55)32(53)26(18-49)62-41)16-15-45(5)23(30(47)22(21)2)7-8-28-43(3)12-11-29(44(4,20-50)27(43)10-13-46(28,45)6)63-39-37(58)38(24(51)19-60-39)64-40-35(56)33(54)31(52)25(17-48)61-40/h7,21-22,24-41,48-58H,8-20H2,1-6H3/t21-,22+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,43+,44+,45-,46-,47+/m1/s1
SMILES C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex paraguariensis Ref.
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