input word = C00032337

Metabolite InformationStructural formula
Name Theasaponin F1
(+)-Theasaponin F1
Formula C58H90O27
Mw 1218.56694767
CAS RN 878049-13-9
C_ID C00032337 ,
InChIKey SFVKZECGNFQXOY-XGGKYMKQNA-N
InChICode InChI=1S/C58H90O27/c1-10-23(2)47(74)85-45-44(71)58(22-60)25(17-53(45,3)4)24-11-12-29-54(5)15-14-32(57(8,52(75)76-9)30(54)13-16-55(29,6)56(24,7)18-31(58)63)80-51-43(84-49-38(69)36(67)35(66)28(19-59)79-49)40(39(70)41(82-51)46(72)73)81-50-42(34(65)27(62)21-78-50)83-48-37(68)33(64)26(61)20-77-48/h10-11,25-45,48-51,59-71H,12-22H2,1-9H3,(H,72,73)/b23-10-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45-,48-,49-,50-,51-,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)C(=O)OC)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](CO1)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.
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