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Substance Name: Marthasteroside A1
RN: 89383-05-1
InChIKey: BEQCTYBKIFVUHG-UHFFFAOYSA-M

Molecular Formula

  • C62-H102-O32-S.Na

Molecular Weight

  • 1413.5
 
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Names and Synonyms

Results Name

  • Marthasteroside A1

Synonym

  • Marthasteroside A1

Systematic Name

  • Cholest-9(11)-en-23-one, 6-((O-6-deoxy-beta-D-galactopyranosyl-(1-3)-O-6-deoxy-beta-D-galactopyranosyl-(1-2)-O-beta-D- galactopyranosyl-(1-4)-O-(6-deoxy-beta-D-lucopyranosyl-(1-2))-O-beta-D-xylopyranosyl-(1-3)-6-deoxy-beta-D-glucopyranosyl)oxy)-20-hydroxy-3-(sulfooxy)-, monosodium salt, (3beta,5alpha,6alpha,20xi)-

Registry Numbers

CAS Registry Number

  • 89383-05-1

System Generated Number

  • 0089383051

Molecular Formulas

Molecular Formula

  • C62-H102-O32-S.Na

Molecular Formula Fragments

  • C62-H102-O32-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C62H102O32S.Na/c1-22(2)16-27(64)19-62(9,78)36-11-10-30-29-18-33(32-17-28(94-95(79,80)81)12-14-60(32,7)31(29)13-15-61(30,36)8)87-56-48(76)51(40(68)25(5)85-56)91-58-52(92-55-47(75)44(72)38(66)24(4)84-55)42(70)35(21-82-58)89-59-53(45(73)41(69)34(20-63)88-59)93-57-49(77)50(39(67)26(6)86-57)90-54-46(74)43(71)37(65)23(3)83-54;/h13,22-26,28-30,32-59,63,65-78H,10-12,14-21H2,1-9H3,(H,79,80,81);/q;+1/p-1

InChIKey

BEQCTYBKIFVUHG-UHFFFAOYSA-M

Smiles

[Na+].O([C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)[C@@H]1[C@@H]([C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@@H]4O)O)O)C)[C@@H](O[C@@H]4[C@@H]([C@@H](O[C@@H]5[C@@H]6[C@@](C7=CC[C@@]8([C@@H](CC[C@@H]8[C@@H]7C5)[C@@](CC(CC(C)C)=O)(C)O)C)(CC[C@@H](C6)OS([O-])(=O)=O)C)O[C@@H]([C@@H]4O)C)O)OC3)O[C@@H]([C@@H]([C@@H]2O)O)CO)O[C@@H]([C@@H]1O)C)O