input word = C00054626

Metabolite InformationStructural formula
Name Azukisaponin I
Formula C42H68O13
Mw 780.46599226
CAS RN 82793-02-0
C_ID C00054626
InChIKey PPWWANBMWAQXLQ-FZARMGOESA-N
InChICode InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,39+,40-,41+,42+/m0/s1
SMILES O[C@@H]1[C@@H](C(O)=O)O[C@@H](O[C@@H]2C(C)(C)[C@@](CC[C@]3(C)[C@]4([H])CC=C5[C@@]3(C)CC[C@]6(C)[C@@]5([H])CC(C)(C)C[C@H]6O)([H])[C@]4(C)CC2)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeSophora japonica Ref.
PlantaeFabaceaeVigna angularis Ref.
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