5-Hydroxy-2-(4-Hydroxyphenyl)-4-Oxo-4H-Chromen-7-Yl β-D-Glucopyranosiduronic Acid

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Formula C21H18O11
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 446.361 g·mol−1
Heat of Formation -1700.1 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 470.88 Å 3
Surface Area 408.34 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-chromenyl]oxy]-2-tetrahydropyrancarboxylic acid
  • 4h-1-benzopyran-4-one, 7-(.beta.-d-glucopyranuronosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-
  • acon1_001025
  • apigenin 7-o-.beta.-d-glucuronide
  • megxp0_000795
CAS Number(s)
  • 29741-09-1
InChIKey JBFOLLJCGUCDQP-ZFORQUDYSA-N
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