input word = C00058259

Metabolite InformationStructural formula
Name Theasaponin E11
Formula C62H94O29
Mw 1302.58807705
CAS RN 906325-06-2
C_ID C00058259
InChIKey NINQMJHGKVGBEL-UTPDYZQNSA-N
InChICode InChI=1S/C62H94O29/c1-11-25(2)52(80)91-50-49(77)62(24-82-26(3)66)29(18-57(50,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)83-27(4)67)86-56-48(90-54-43(75)41(73)39(71)32(21-64)85-54)45(44(76)46(88-56)51(78)79)87-55-47(37(69)30(68)22-81-55)89-53-42(74)40(72)38(70)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,68-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-/t29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,58-,59-,60+,61+,62-/m0/s1
SMILES C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](OC(C)=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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