input word = C00032324

Metabolite InformationStructural formula
Name Theasaponin A4
(+)-Theasaponin A4
Formula C58H92O27
Mw 1220.58259774
CAS RN 929877-77-0
C_ID C00032324 ,
InChIKey YWSPRVMUBCFKGO-APVQHWQQNA-N
InChICode InChI=1S/C58H92O27/c1-9-23(2)48(76)85-46-45(73)58(22-62)25(16-53(46,3)4)24-10-11-30-54(5)14-13-32(55(6,21-61)29(54)12-15-56(30,7)57(24,8)17-31(58)64)80-52-44(84-50-39(71)37(69)35(67)28(19-60)79-50)41(40(72)42(82-52)47(74)75)81-51-43(33(65)26(63)20-77-51)83-49-38(70)36(68)34(66)27(18-59)78-49/h9-10,25-46,49-52,59-73H,11-22H2,1-8H3,(H,74,75)/b23-9-/t25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45-,46-,49-,50-,51-,52-,54-,55-,56+,57+,58-/m0/s1
SMILES C1([C@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(C[C@H]2O)C)(CC[C@@H]1[C@@]3(CC[C@@H]([C@@]1(C)CO)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)O)O)CO)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C(=O)O)C)C)CO)O)OC(=O)/C(=C\C)/C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
zoom in