input word = C00058262

Metabolite InformationStructural formula
Name Theasaponin G2
Formula C57H88O25
Mw 1172.56146836
CAS RN 906325-18-6
C_ID C00058262
InChIKey GYMPWYHNCABBSO-WSXCOJLDSA-N
InChICode InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-56(8)25(26-16-52(3,4)17-32(63)57(26,34)23-60)10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,56)7)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51?,53-,54-,55+,56+,57+/m0/s1
SMILES C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@](C)(C=O)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@H](O)[C@]12CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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