input word = C00057742

Metabolite InformationStructural formula
Name Theasaponin B5
Formula C57H90O25
Mw 1174.57711843
CAS RN 1013632-61-5
C_ID C00057742
InChIKey TZYPWZCTJIWTKS-VCGQMBAMSA-N
InChICode InChI=1S/C57H90O25/c1-10-23(2)47(73)82-45-44(70)57(22-59)25(17-52(45,3)4)24-11-12-30-54(7)15-14-32(53(5,6)29(54)13-16-55(30,8)56(24,9)18-31(57)62)77-51-43(81-49-38(68)36(66)35(65)28(19-58)76-49)40(39(69)41(79-51)46(71)72)78-50-42(34(64)27(61)21-75-50)80-48-37(67)33(63)26(60)20-74-48/h10-11,25-45,48-51,58-70H,12-22H2,1-9H3,(H,71,72)/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-/m0/s1
SMILES C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](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]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[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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