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

CAS Registry Number®

88399-23-9
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CAS Name

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

Molecular Formula

C39H39O22.Cl

Cite this Page

1-Benzopyrylium, 5-[[6-O-(2-carboxyacetyl)-β-D-glucopyranosyl]oxy]-7-hydroxy-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-, chloride (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=88399-23-9 (retrieved 2024-05-03) (CAS RN: 88399-23-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H38O22.ClH/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45;/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48);1H/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-;/m1./s1

InChIKey

InChIKey=IIWOBCXMSUCEEW-ASSXVYJMSA-N

SMILES

O(C=1C(=[O+]C2=C(C1)C(O[C@@H]3O[C@H](COC(CC(O)=O)=O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)C4=CC(O)=C(O)C(O)=C4)[C@@H]5O[C@H](COC(/C=C/C6=CC=C(O)C=C6)=O)[C@@H](O)[C@H](O)[C@H]5O.[Cl-]

Canonical SMILES

[Cl-].O=C(O)CC(=O)OCC1OC(OC2=CC(O)=CC=3[O+]=C(C(OC4OC(COC(=O)C=CC5=CC=C(O)C=C5)C(O)C(O)C4O)=CC23)C=6C=C(O)C(O)=C(O)C6)C(O)C(O)C1O

Other Names for this Substance

  • 1-Benzopyrylium, 5-[[6-O-(2-carboxyacetyl)-β-D-glucopyranosyl]oxy]-7-hydroxy-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-, chloride (1:1)
  • 1-Benzopyrylium, 5-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-7-hydroxy-3-[[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-, chloride, (E)-
  • 1-Benzopyrylium, 5-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-7-hydroxy-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-, chloride
  • Malonylawobanin

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