input word = C00056695

Metabolite InformationStructural formula
Name Fistulosaponin D
Formula C51H82O25
Mw 1094.51451817
CAS RN 1233486-78-6
C_ID C00056695
InChIKey ACXKGAHADZRUQY-BUHNCUIHSA-N
InChICode InChI=1S/C51H82O25/c1-19(18-68-45-41(65)37(61)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-47-43(39(63)35(59)30(16-54)72-47)75-48-44(40(64)36(60)31(17-55)73-48)74-46-42(66)38(62)34(58)29(15-53)71-46/h5,19-20,22-24,26-48,52-55,57-67H,6-18H2,1-4H3/t19-,20+,22-,23+,24+,26-,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-/m1/s1
SMILES O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2CC3=CC[C@@]4([H])[C@@]([H])([C@@]5(CC[C@@]4([C@]3(CC2=O)C)[H])C)C[C@]6([C@@]5([C@@H]([C@](O)(O6)CC[C@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[H])[H])O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium fistulosum Ref.
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