4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl β-D-glucopyranosiduronic acid

CAS Registry Number®

80366-06-9
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CAS Name

4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl β-D-glucopyranosiduronic acid

Molecular Formula

C28H28O18

Molecular Mass

652.51

Cite this Page

4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=80366-06-9 (retrieved 2024-09-19) (CAS RN: 80366-06-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1

InChIKey

InChIKey=XGVYZZQNJZYTNO-MUZNOBILSA-N

SMILES

O=C1C=2C(OC(=C1)C3=CC(OC)=C(O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=CC(O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)=CC2O

Canonical SMILES

O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(OC5OC(C(=O)O)C(O)C(O)C5O)=C(OC)C4)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, 4-[7-(β-D-glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl
  • 4-[7-(β-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl β-D-glucopyranosiduronic acid
  • Chrysoeriol 7,4′-diglucuronide