3-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid

CAS Registry Number®

140163-56-0
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CAS Name

3-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid

Molecular Formula

C33H38O22

Molecular Mass

786.64

Cite this Page

3-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=140163-56-0 (retrieved 2024-09-19) (CAS RN: 140163-56-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,31-,32+,33+/m1/s1

InChIKey

InChIKey=BMGVSLWMOUPXTF-MYTTYURUSA-N

SMILES

O(C1=C(OC=2C(C1=O)=C(O)C=C(O[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)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](CO)O5

Canonical SMILES

O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)=C(OC3=C2)C=6C=CC(O)=CC6)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl
  • 3-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid