input word = C00032338

Metabolite InformationStructural formula
Name Theasaponin F2
(+)-Theasaponin F2
Formula C60H92O28
Mw 1260.57751236
CAS RN 878049-14-0
C_ID C00032338 ,
InChIKey WSJRDPGXDHKZPC-NFEKZARINA-N
InChICode InChI=1S/C60H92O28/c1-11-24(2)49(76)88-46-47(81-25(3)63)60(23-62)27(18-55(46,4)5)26-12-13-31-56(6)16-15-34(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-33(60)66)83-53-45(87-51-40(72)38(70)37(69)30(20-61)82-51)42(41(73)43(85-53)48(74)75)84-52-44(36(68)29(65)22-80-52)86-50-39(71)35(67)28(64)21-79-50/h11-12,27-47,50-53,61-62,64-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53-,56+,57+,58+,59-,60-/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)OC(=O)C)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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