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Substance Name: Saniculoside A
RN: 100578-09-4
InChIKey: YMSCYDNWDAJIAJ-PORITDPFSA-N

Molecular Formula

  • C42-H68-O17

Molecular Weight

  • 844.982
 
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Names and Synonyms

Results Name

  • Saniculoside A

Synonym

  • Saniculoside A

Systematic Name

  • beta-D-Glucopyranosiduronic acid, (3beta,15alpha,16alpha,21beta,22alpha)-15,16,21,22,28-pentahydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-

Registry Numbers

CAS Registry Number

  • 100578-09-4

System Generated Number

  • 0100578094

Structure Descriptors

InChI

1S/C42H68O17/c1-37(2)14-18-17-8-9-21-39(5)12-11-22(38(3,4)20(39)10-13-40(21,6)41(17,7)31(51)33(53)42(18,16-44)32(52)30(37)50)57-36-29(26(48)25(47)28(58-36)34(54)55)59-35-27(49)24(46)23(45)19(15-43)56-35/h8,18-33,35-36,43-53H,9-16H2,1-7H3,(H,54,55)/t18-,19-,20?,21?,22?,23-,24+,25+,26+,27-,28+,29-,30-,31-,32-,33+,35+,36-,39+,40-,41+,42-/m1/s1

InChIKey

YMSCYDNWDAJIAJ-PORITDPFSA-N

Smiles

O([C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@@H](O)[C@H](O)[C@H](O1)C(=O)O)[C@@H]1CC[C@@]2([C@@H]3CC=C4[C@H]5CC([C@@H]([C@H]([C@@]5([C@H]([C@H]([C@@]4([C@@]3(CC[C@@H]2C1(C)C)C)C)O)O)CO)O)O)(C)C)C