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Substance Name: Halityloside I
RN: 102040-08-4
InChIKey: DAHDXJCYHIOXCE-USRGLUTNSA-M

Molecular Formula

  • C39-H66-O17-S.Na

Molecular Weight

  • 860.982
 
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Names and Synonyms

Results Name

  • Halityloside I

Synonym

  • Halityloside I

Systematic Name

  • Ergost-22-ene-3,4,6,8,15-pentol, 26-((2-O-(2-O-methyl-beta-D-xylopyranosyl)-beta-D-xylopyranosyl)oxy)-, 6-(hydrogen sulfate), monosodium salt, (3beta,4beta,5alpha,6alpha,15beta,22E,24xi)-

Registry Numbers

CAS Registry Number

  • 102040-08-4

System Generated Number

  • 0102040084

Molecular Formulas

Molecular Formula

  • C39-H66-O17-S.Na

Molecular Formula Fragments

  • C39-H66-O17-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C39H66O17S.Na/c1-18(20(3)15-52-35-33(31(46)25(43)16-53-35)55-36-32(51-6)30(45)24(42)17-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(44)28(38)26(14-39(27,34)47)56-57(48,49)50;/h7-8,18-36,40-47H,9-17H2,1-6H3,(H,48,49,50);/q;+1/p-1/b8-7+;

InChIKey

DAHDXJCYHIOXCE-USRGLUTNSA-M

Smiles

C1[C@@H](O)[C@@H](O)[C@@H]2[C@@H](OS([O-])(=O)=O)C[C@@]3(O)[C@@H]([C@@]2(C)C1)CC[C@@]1([C@@H]3[C@@H](O)C[C@@H]1[C@@H](\C=C\[C@@H](C)[C@@H](C)CO[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)OC)C)C.[Na+]