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Substance Name: Saponin A, from Styrax officinale
RN: 11026-03-2
InChIKey: QQQQZRJIWBXZGN-CGYFMHDZSA-N

Molecular Formula

  • C61-H92-O26

Molecular Weight

  • 1261.4024
 
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Names and Synonyms

  • Saponin A, from Styrax officinale

Registry Numbers

CAS Registry Number

  • 11026-03-2

System Generated Number

  • 0011026032

Structure Descriptors

InChI

1S/C61H96O27/c1-12-24(2)51(78)88-48-49(80-26(4)65)61(23-64)28(19-56(48,5)6)27-13-14-32-58(9)17-16-34(57(7,8)31(58)15-18-59(32,10)60(27,11)20-33(61)66)83-55-46(43(75)44(47(87-55)50(76)77)84-53-42(74)39(71)36(68)29(21-62)81-53)86-54-45(40(72)37(69)30(22-63)82-54)85-52-41(73)38(70)35(67)25(3)79-52/h12-13,25,28-49,52-55,62-64,66-75H,14-23H2,1-11H3,(H,76,77)/b24-12+/t25-,28?,29+,30+,31?,32?,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49-,52-,53-,54-,55+,58-,59+,60+,61-/m0/s1

InChIKey

QQQQZRJIWBXZGN-CGYFMHDZSA-N

Smiles

C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C