input word = C00052854

Metabolite InformationStructural formula
Name Azukisaponin II
Formula C42H68O14
Mw 796.46090688
CAS RN 82793-03-1
C_ID C00052854
InChIKey OKIHRVKXRCAJFQ-RVAPODRHSA-N
InChICode InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1
SMILES [H][C@]12[C@@](C)(CO)[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O3)CC[C@]1(C)[C@]5([H])[C@@]([C@@](CC[C@]6(C)[C@@]7([H])CC(C)(C)C[C@H]6O)(C)C7=CC5)(C)CC2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeMedicago sativa Ref.
PlantaeFabaceaeVigna angularis Ref.
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