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Substance Name: Theasaponine
RN: 11055-93-9
InChIKey: BWPGKXYWPBQBPV-MWQJAWBESA-N

Note

  • Triterpene glycoside from Thea sinensis L.

Molecular Formula

  • C59-H94-O25

Molecular Weight

  • 1233.3488
 
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Names and Synonyms

Name of Substance

  • Theasaponine

Systematic Name

  • Theasaponin

Registry Numbers

CAS Registry Number

  • 11055-93-9

Other Registry Numbers

  • 37343-76-3
  • 52052-10-5

System Generated Number

  • 0011055939

Structure Descriptors

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

InChIKey

BWPGKXYWPBQBPV-MWQJAWBESA-N

Smiles

C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)C)[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@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C