5-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[2-O-β-D-glucopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium

CAS Registry Number®

218963-76-9

CAS Name

5-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[2-O-β-D-glucopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium

Molecular Formula

C45H49O25

Cite this Page

5-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[2-O-β-D-glucopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=218963-76-9 (retrieved 2024-11-26) (CAS RN: 218963-76-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/p+1/t27-,28-,29-,33-,34-,35-,36+,37+,38+,39-,40-,42-,43-,44+,45-/m1/s1

InChIKey

InChIKey=MEMCAMOQDXSLTL-MKSLPENWSA-O

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=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](COC(/C=C/C7=CC=C(O)C=C7)=O)O5

Canonical SMILES

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)C4OC6OC(CO)C(O)C(O)C6O)=CC23)C=7C=CC(O)=CC7)C(O)C(O)C1O

Other Names for this Substance

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

CAS INSIGHTSTM
Hourglass and a clock