1-Benzopyrylium, 5-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2-[3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4,5-dihydroxyphenyl]-3-(β-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1)

CAS Registry Number®

84331-34-0
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CAS Name

1-Benzopyrylium, 5-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2-[3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4,5-dihydroxyphenyl]-3-(β-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1)

Molecular Formula

C51H53O28.Cl

Cite this Page

1-Benzopyrylium, 5-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2-[3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4,5-dihydroxyphenyl]-3-(β-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=84331-34-0 (retrieved 2024-05-08) (CAS RN: 84331-34-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C51H52O28.ClH/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20;/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61);1H/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-;/m1./s1

InChIKey

InChIKey=UQMSNFAFNLWTHR-HCPIIDCVSA-N

SMILES

O(C=1C(=[O+]C2=C(C1)C(O[C@@H]3O[C@H](COC(/C=C/C4=CC(O)=C(O)C=C4)=O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)C5=CC(O[C@@H]6O[C@H](COC(/C=C/C7=CC(O)=C(O)C=C7)=O)[C@@H](O)[C@H](O)[C@H]6O)=C(O)C(O)=C5)[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O.[Cl-]

Canonical SMILES

[Cl-].O=C(OCC1OC(OC=2C=C(C=C(O)C2O)C3=[O+]C=4C=C(O)C=C(OC5OC(COC(=O)C=CC6=CC=C(O)C(O)=C6)C(O)C(O)C5O)C4C=C3OC7OC(CO)C(O)C(O)C7O)C(O)C(O)C1O)C=CC8=CC=C(O)C(O)=C8

Other Names for this Substance

  • 1-Benzopyrylium, 5-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2-[3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4,5-dihydroxyphenyl]-3-(β-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1)
  • 1-Benzopyrylium, 5-[[6-O-[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-2-[3-[[6-O-[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-4,5-dihydroxyphenyl]-3-(β-D-glucopyranosyloxy)-7-hydroxy-, chloride, (E,E)-
  • 1-Benzopyrylium, 5-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-2-[3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-4,5-dihydroxyphenyl]-3-(β-D-glucopyranosyloxy)-7-hydroxy-, chloride
  • Gentiodelphin
  • Delphinidin 3-glucoside 5-caffeoylglucoside 3′-caffeoxylglucoside

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