1-Benzopyrylium, 5-(β-D-glucopyranosyloxy)-3-[[2-O-[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]-6-O-[(2E)-3-[4-[[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride

CAS Registry Number®

79620-69-2
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CAS Name

1-Benzopyrylium, 5-(β-D-glucopyranosyloxy)-3-[[2-O-[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]-6-O-[(2E)-3-[4-[[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride

Molecular Formula

C79H91O45.Cl

Cite this Page

1-Benzopyrylium, 5-(β-D-glucopyranosyloxy)-3-[[2-O-[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]-6-O-[(2E)-3-[4-[[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=79620-69-2 (retrieved 2024-04-29) (CAS RN: 79620-69-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C79H90O45.ClH/c1-108-42-19-32(8-11-35(42)84)72-45(22-34-40(112-72)20-33(83)21-41(34)114-75-67(103)61(97)55(91)46(23-80)118-75)117-79-73(124-78-71(107)65(101)59(95)50(122-78)27-110-54(90)15-7-31-3-10-37(86)44(18-31)116-77-69(105)63(99)57(93)48(25-82)120-77)66(102)60(96)51(123-79)28-111-52(88)13-5-29-4-12-39(38(87)16-29)113-74-70(106)64(100)58(94)49(121-74)26-109-53(89)14-6-30-2-9-36(85)43(17-30)115-76-68(104)62(98)56(92)47(24-81)119-76;/h2-22,46-51,55-71,73-82,91-107H,23-28H2,1H3,(H4-,83,84,85,86,87,89,90);1H/b13-5+;/t46-,47-,48-,49-,50-,51-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-;/m1./s1

InChIKey

InChIKey=MOLWFTBMDAEUAX-RQEYXTKOSA-N

SMILES

O(C=1C2=C([O+]=C(C(O[C@H]3[C@H](O[C@@H]4O[C@H](COC(/C=C/C5=CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=C(O)C=C5)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7=CC(O)=C(O[C@@H]8O[C@H](COC(/C=C/C9=CC(O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)=C(O)C=C9)=O)[C@@H](O)[C@H](O)[C@H]8O)C=C7)=O)O3)=C2)C%11=CC(OC)=C(O)C=C%11)C=C(O)C1)[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O.[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(OC)C5)C(OC6OC(COC(=O)C=CC7=CC=C(O)C(OC8OC(CO)C(O)C(O)C8O)=C7)C(O)C(O)C6O)C(O)C1O)C=CC9=CC=C(OC%10OC(COC(=O)C=CC%11=CC=C(O)C(OC%12OC(CO)C(O)C(O)C%12O)=C%11)C(O)C(O)C%10O)C(O)=C9

Other Names for this Substance

  • 1-Benzopyrylium, 5-(β-D-glucopyranosyloxy)-3-[[2-O-[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]-6-O-[(2E)-3-[4-[[6-O-[(2E)-3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride
  • 1-Benzopyrylium, 5-(β-D-glucopyranosyloxy)-3-[[2-O-[6-O-[3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]-6-O-[3-[4-[[6-O-[3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3-hydroxyphenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride, (E,E,E)-
  • Heavenly blue anthocyanin

Deleted or Replaced CAS Registry Numbers

140447-89-8

CAS INSIGHTSTM
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