input word = C00057202

Metabolite InformationStructural formula
Name Sandosaponin B
Formula C48H76O19
Mw 956.49808025
CAS RN 192062-55-8
C_ID C00057202
InChIKey WIHKYILMSPQBIM-BKQVBUAGSA-N
InChICode InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,49-50,52-59H,9-19H2,1-7H3,(H,60,61)/t22-,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 CC(C[C@@]1([H])C2=CC[C@]3([H])[C@@](CC[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)CO)[C@@H](O)[C@@H](O)[C@H](O5)CO)[C@@H](O)[C@H](O)[C@H](O4)C(O)=O)[C@@]7(C=O)C)([C@@]7([H])CC[C@]38C)C)(C[C@@H](O)[C@](CC[C@]28C)1C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePhaseolus vulgaris Ref.
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