input word = C00051116

Metabolite InformationStructural formula
Name Kaikasaponin I
Formula C42H68O13
Mw 780.46599226
CAS RN 117210-04-5
C_ID C00051116
InChIKey FFGILIUOXQSJAJ-XZFYUSEMNA-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 CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](OC=O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeSophora japonica Ref.
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