input word = C00046895

Metabolite InformationStructural formula
Name Sandrosaponin X
(+)-Sandrosaponin X
Formula C48H76O19
Mw 956.49808025
CAS RN 303953-50-6
C_ID C00046895 ,
InChIKey PPXSTGDJSPLJCV-RRRPRNBNNA-N
InChICode InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)35(65-41)38(58)59)67-40-36(31(54)29(52)24(20-50)63-40)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/t22-,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1
SMILES C1(CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO)O)O)C(=O)O)C)C)C(=O)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum rigidum Ref.
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OrganismBupleurum rigidum
ReferenceSanchez-Contreras,J.Nat.Prod.,63,(2000),1479