input word = C00051022

Metabolite InformationStructural formula
Name Japondipsaponin E1
Formula C59H96O26
Mw 1220.61898324
CAS RN 175586-66-0
C_ID C00051022
InChIKey PBZLWDJLELZIJE-FAGWOODBNA-N
InChICode InChI=1S/C59H96O26/c1-24-34(64)39(69)41(71)48(77-24)83-46-38(68)30(21-61)80-51(44(46)74)82-45-35(65)25(2)78-50(43(45)73)84-47-36(66)28(63)22-76-52(47)81-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,18-16-57(26,58)7)53(75)85-49-42(72)40(70)37(67)29(20-60)79-49/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]67C)[C@]5(C)CO)OC[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDipsacaceae/Diervillaceae/Linnaeaceae/ValerianaceaeDipsacus japonicus Ref.
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