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Substance Name: Shisonin
RN: 23410-80-2
InChIKey: LTJGCRUJQNXXTN-DTBMBSLQSA-N

Molecular Formula

  • C36-H37-O18.Cl

Molecular Weight

  • 793.123
 
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Names and Synonyms

Results Name

  • Shisonin

Synonyms

  • 2-(3,4-Dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-((6-O-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-1-benzopyrylium chloride
  • Cyanin, mono(p-hydroxycinnamate)
  • trans-Shisonin

Systematic Name

  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-((6-O-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, chloride

Registry Numbers

CAS Registry Number

  • 23410-80-2

Other Registry Numbers

  • 11021-68-4
  • 30304-28-0
  • 52011-75-3
  • 68738-23-8

System Generated Number

  • 0023410802

Molecular Formulas

Molecular Formula

  • C36-H37-O18.Cl

Molecular Formula Fragments

  • C36-H37-O18
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C36H36O18.ClH/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15;/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42);1H/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-;/m1./s1

InChIKey

LTJGCRUJQNXXTN-DTBMBSLQSA-N

Smiles

[o+]1c(c(cc2c1cc(cc2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC(\C=C\c1ccc(cc1)O)=O)c1cc(c(cc1)O)O.[ClH-]