Pelargonidin 3-sophoroside 5-glucoside

CAS Registry Number®

75093-88-8
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CAS Name

Pelargonidin 3-sophoroside 5-glucoside

Molecular Formula

C33H41O20.Cl

Cite this Page

Pelargonidin 3-sophoroside 5-glucoside.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=75093-88-8 (retrieved 2024-09-21) (CAS RN: 75093-88-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H40O20.ClH/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32;/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38);1H/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-;/m1./s1

InChIKey

InChIKey=APTGNMGGONLHSJ-OOGSEBJWSA-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=C(O)C=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=CC(=CC1)C2=[O+]C=3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3C=C2OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O

Other Names for this Substance

  • 1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride (1:1)
  • 1-Benzopyrylium, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride
  • 3-[(2-O-β-D-Glucopyranosyl-D-glucosyl)oxy]-5-(D-glucosyloxy)-4′,7-dihydroxyflavylium chloride
  • Pelargonidin 3-sophoroside 5-glucoside