input word = C00056696

Metabolite InformationStructural formula
Name Fistulosaponin E
Formula C51H82O24
Mw 1078.51960355
CAS RN 1233486-79-7
C_ID C00056696
InChIKey AAESRJVNOGIASS-NTHRJIJDSA-N
InChICode InChI=1S/C51H80O24/c1-19(18-67-46-40(63)37(60)34(57)29(14-52)70-46)5-8-26-20(2)33-28(68-26)12-24-22-7-6-21-11-27(25(56)13-51(21,4)23(22)9-10-50(24,33)3)69-49-45(75-48-42(65)39(62)36(59)31(16-54)72-48)43(66)44(32(17-55)73-49)74-47-41(64)38(61)35(58)30(15-53)71-47/h6,19,22-24,27-49,52-55,57-66H,5,7-18H2,1-4H3/t19-,22-,23+,24+,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](O[C@H]([C@@H]([C@H]1O)O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3CC4=CC[C@@]5([H])[C@@]([H])([C@@]6(CC[C@@]5([C@]4(CC3=O)C)[H])C)C[C@]7([C@@]6(C(C)=C(O7)CC[C@H](CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)[H])[H])O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium fistulosum Ref.
zoom in