input word = C00003556

Metabolite InformationStructural formula
Name Theasaponin
Formula C59H92O27
Mw 1232.58259774
CAS RN 11055-93-9
C_ID C00003556 ,
InChIKey BWPGKXYWPBQBPV-AIPPNTJSNA-N
InChICode InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/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-,55-,56-,57+,58+,59-/m0/s1
SMILES C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)([C@H]([C@@H](C(C1)(C)C)OC(=O)/C(=C\C)/C)OC(=O)C)CO)C)C)C)(C)CO)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@@H]([C@H](CO1)O)O)O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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