input word = C00058431

Metabolite InformationStructural formula
Name Clemontanoside E
Formula C48H78O18
Mw 942.51881569
CAS RN 161161-58-6
C_ID C00058431
InChIKey LVSPBVZWDHHCIY-HNWSSRJOSA-N
InChICode InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-38(59)35(56)32(53)26(64-41)21-61-39-36(57)33(54)30(51)24(19-49)62-39)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)65-40-37(58)34(55)31(52)25(20-50)63-40/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1
SMILES CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeClematis montana Ref.
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