input word = C00055346

Metabolite InformationStructural formula
Name Chikusetsusaponin II
Formula C42H66O14
Mw 794.44525682
CAS RN 70938-73-7
C_ID C00055346
InChIKey KSHJRZNVPLDWMC-SGVKAIFKSA-N
InChICode InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1
SMILES CC(CC[C@]1(C(O)=O)CC[C@]23C)(C[C@@]1([H])C2=CC[C@]4([H])[C@]5(CC[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=O)C(C)([C@]5([H])CC[C@]43C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaePanax japonicus Ref.
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