input word = C00054753

Metabolite InformationStructural formula
Name Acetylsoyasaponin A5
Formula C58H90O26
Mw 1202.57203305
CAS RN 117230-34-9
C_ID C00054753
InChIKey ONYGLIKHHLDSEF-IBLRKXDLSA-N
InChICode InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)/t28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,49-,50-,51-,52+,54+,55-,56+,57+,58+/m0/s1
SMILES CC1(C)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)CO3)[C@@H](O)CO2)[C@]4(C)CC[C@@]5(C)[C@]6(C)CC[C@@]7([H])[C@](CO)(C)[C@@H](O[C@H]8[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O8)CC[C@]7(C)[C@@]6([H])CC=C5[C@]4([H])C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
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