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

CAS Registry Number®

140163-57-1

CAS Name

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

Molecular Formula

C33H38O23

Molecular Mass

802.64

Cite this Page

2-(3,4-Dihydroxyphenyl)-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-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=140163-57-1 (retrieved 2025-01-07) (CAS RN: 140163-57-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,31-,32+,33+/m1/s1

InChIKey

InChIKey=MBLCMVKVVNMTFV-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(O)=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)=C(O)C6)C(O)C(O)C1O

Other Names for this Substance

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

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