Shisonin

CAS Registry Number®

23410-80-2
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CAS Name

Shisonin

Molecular Formula

C36H37O18.Cl

Cite this Page

Shisonin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=23410-80-2 (retrieved 2024-09-21) (CAS RN: 23410-80-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey=LTJGCRUJQNXXTN-DTBMBSLQSA-N

SMILES

O(C=1C2=C([O+]=C(C(O[C@@H]3O[C@H](COC(/C=C/C4=CC=C(O)C=C4)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C5=CC(O)=C(O)C=C5)C=C(O)C1)[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O.[Cl-]

Canonical SMILES

[Cl-].O=C(OCC1OC(OC2=CC=3C(OC4OC(CO)C(O)C(O)C4O)=CC(O)=CC3[O+]=C2C=5C=CC(O)=C(O)C5)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6

Other Names for this Substance

  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(β-D-glucopyranosyloxy)-7-hydroxy-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-, chloride (1:1)
  • Cyanin, mono(p-hydroxycinnamate)
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(β-D-glucopyranosyloxy)-7-hydroxy-3-[[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-, chloride, (E)-
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(β-D-glucopyranosyloxy)-7-hydroxy-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-, chloride
  • Cyanidin 3-(6-O-p-coumarylglucoside) 5-glucoside

View All

Deleted or Replaced CAS Registry Numbers

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