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Substance Name: Dehydrosoyasaponin I
RN: 117210-14-7
InChIKey: CROUPKILZUPLQA-MVVLPMKLSA-N

Note

  • From Wistaria brachybotrys.

Molecular Formula

  • C48-H76-O18

Molecular Weight

  • 941.11
 
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Names and Synonyms

Name of Substance

  • Dehydrosoyasaponin I

Synonyms

  • (3beta,4beta)-23-Hydroxy-22-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-2)-beta-D-glucopyranosiduronic acid
  • DHS-I

Systematic Name

  • beta-D-Glucopyranosiduronic acid, (3beta,4beta)-23-hydroxy-22-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-2)-

Registry Numbers

CAS Registry Number

  • 117210-14-7

System Generated Number

  • 0117210147

Structure Descriptors

InChI

1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42?,44+,45-,46+,47+,48+/m0/s1

InChIKey

CROUPKILZUPLQA-MVVLPMKLSA-N

Smiles

C1[C@H](O[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@@H]([C@H]2O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)O)O)CO)O)[C@@]([C@H]2[C@@]([C@@H]3[C@@](CC2)([C@@]2(C(=CC3)[C@H]3[C@@](CC2)(C(CC(C3)(C)C)=O)C)C)C)(C1)C)(CO)C