input word = C00058727

Metabolite InformationStructural formula
Name Spinoside C3
Formula C47H76O18
Mw 928.50316563
CAS RN 201802-90-6
C_ID C00058727
InChIKey RBJPMVQLSUUBKB-IHRXQSPXSA-N
InChICode InChI=1S/C47H76O18/c1-21-29(50)31(52)34(55)39(61-21)64-37-24(19-48)62-38(36(57)33(37)54)60-20-25-30(51)32(53)35(56)40(63-25)65-41(58)47-16-14-43(4,59)18-23(47)22-8-9-27-44(5)12-11-28(49)42(2,3)26(44)10-13-46(27,7)45(22,6)15-17-47/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,43+,44-,45+,46+,47-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@@](C)(O)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAcanthopanax spinosus Ref.
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