1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride

CAS Registry Number®

36547-37-2

CAS Name

1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride

Molecular Formula

C33H41O22.Cl

Cite this Page

1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=36547-37-2 (retrieved 2025-01-08) (CAS RN: 36547-37-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H40O22.ClH/c34-6-17-21(41)24(44)27(47)31(52-17)50-15-4-10(37)3-14-11(15)5-16(29(49-14)9-1-12(38)20(40)13(39)2-9)51-33-30(26(46)23(43)19(8-36)54-33)55-32-28(48)25(45)22(42)18(7-35)53-32;/h1-5,17-19,21-28,30-36,41-48H,6-8H2,(H3-,37,38,39,40);1H/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-;/m1./s1

InChIKey

InChIKey=TZFVGEXUYODWGS-AWQSJIQXSA-N

SMILES

O(C=1C(=[O+]C2=C(C1)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)C4=CC(O)=C(O)C(O)=C4)[C@H]5[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H](CO)O5.[Cl-]

Canonical SMILES

[Cl-].OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=C(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(=[O+]C3C1)C=6C=C(O)C(O)=C(O)C6

Other Names for this Substance

  • 1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride
  • Delphinidin 3-sophoroside 5-glucoside
  • Delphinidin 3-sophoroside 5-monoglucoside

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