2-(3,4-Dihydroxyphenyl)-5,8-dihydroxy-4-oxo-3-(sulfooxy)-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid

CAS Registry Number®

81074-98-8

CAS Name

2-(3,4-Dihydroxyphenyl)-5,8-dihydroxy-4-oxo-3-(sulfooxy)-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid

Molecular Formula

C21H18O17S

Molecular Mass

574.42

Cite this Page

2-(3,4-Dihydroxyphenyl)-5,8-dihydroxy-4-oxo-3-(sulfooxy)-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=81074-98-8 (retrieved 2024-11-23) (CAS RN: 81074-98-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)16-18(38-39(32,33)34)12(26)10-8(24)4-9(11(25)17(10)36-16)35-21-15(29)13(27)14(28)19(37-21)20(30)31/h1-4,13-15,19,21-25,27-29H,(H,30,31)(H,32,33,34)/t13-,14-,15+,19-,21+/m0/s1

InChIKey

InChIKey=LKNYRJBUVCSZNC-IZWLMICYSA-N

SMILES

O(S(=O)(=O)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)C2O)C4=CC(O)=C(O)C=C4

Canonical SMILES

O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OS(=O)(=O)O)=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxo-3-(sulfooxy)-4H-1-benzopyran-7-yl
  • 2-(3,4-Dihydroxyphenyl)-5,8-dihydroxy-4-oxo-3-(sulfooxy)-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid

CAS INSIGHTSTM
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