input word = C00048544

Metabolite InformationStructural formula
Name Soyasaponin I methyl ester
Formula C49H80O18
Mw 956.53446575
CAS RN 86764-13-8
C_ID C00048544 ,
InChIKey ZEIAROWTCSYWFT-UIADHOMFNA-N
InChICode InChI=1S/C49H80O18/c1-22-30(53)32(55)36(59)41(62-22)66-38-33(56)31(54)25(20-50)63-42(38)67-39-35(58)34(57)37(40(60)61-9)65-43(39)64-29-13-14-46(5)26(47(29,6)21-51)12-15-49(8)27(46)11-10-23-24-18-44(2,3)19-28(52)45(24,4)16-17-48(23,49)7/h10,22,24-39,41-43,50-59H,11-21H2,1-9H3/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,45+,46+,47+,48+,49+/m0/s1
SMILES C1[C@@H]2[C@]([C@@H](CC1(C)C)O)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@]2(CC[C@@H]([C@]1(C)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)C(=O)OC)C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBalsaminaceaeImpatiens siculifer Ref.
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