input word = C00057777

Metabolite InformationStructural formula
Name Soyasaponin A3
Formula C48H78O19
Mw 958.51373031
CAS RN 114077-04-2
C_ID C00057777
InChIKey GFBLMPYPUNYMFS-NKUQZYQQSA-N
InChICode InChI=1S/C48H78O19/c1-20-29(53)31(55)35(59)40(62-20)66-37-32(56)30(54)23(18-49)63-41(37)67-38-34(58)33(57)36(39(60)61)65-42(38)64-28-12-13-44(4)24(46(28,6)19-50)11-14-47(7)25(44)10-9-21-22-15-43(2,3)26(51)16-45(22,5)27(52)17-48(21,47)8/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44-,45-,46+,47+,48+/m0/s1
SMILES O[C@H]1C[C@]2(C)[C@H](O)C[C@]3([C@@]4(CC[C@]5([C@@](C)(CO)[C@@H](O[C@H]6[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O6)CC[C@]5(C)[C@@]4([H])CC=C3[C@@]2(CC1(C)C)[H])[H])C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycine max Ref.
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