input word = C00050214

Metabolite InformationStructural formula
Name Sandrosaponin I
(+)-Sandrosaponin I
Formula C48H78O21S
Mw 1022.47563029
CAS RN 214263-43-1
C_ID C00050214 ,
InChIKey SNGUSKYTGIVEHJ-PIKCGVDINA-N
InChICode InChI=1S/C48H78O21S/c1-22-30(53)37(67-40-35(58)33(56)36(24(19-50)65-40)69-70(59,60)61)38(68-39-34(57)32(55)31(54)23(18-49)64-39)41(63-22)66-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-62-48)28(52)17-46(45,48)7/h9,13,22-41,49-58H,8,10-12,14-21H2,1-7H3,(H,59,60,61)/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48?/m1/s1
SMILES [C@H]1([C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@H](O[C@H]([C@@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2C=C[C@]23[C@]1(C[C@@H]([C@@]1([C@H]2CC(CC1)(C)C)CO3)O)C)C)C)C)O)O)OS(=O)(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum rigidum Ref.
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