5,7-Dihydroxy-4-Oxo-2-(3,4,5-Trihydroxyphenyl)-4H-Chromen-3-Yl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C21H18O14
IUPAC Name (2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 494.359 g·mol−1
Heat of Formation -2212.5 ± 16.7 kJ·mol−1
Dipole Moment 9.04 ± 1.08 D
Volume 500.19 Å 3
Surface Area 414.54 Å 2
HOMO Energy -9.45 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-4-keto-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • beta-d-glucopyranosiduronic acid, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4h-1-benzopyran-3-yl
  • myricetin 3-o-glucuronide
  • myricetin-3-o-beta-d-glucuronide
CAS Number(s)
  • 77363-65-6
InChIKey MBWOCQLTCWTIJE-ZUGPOPFOSA-N
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