1-O-{2-[(3-Carboxy-2-Methylphenyl)Amino]Benzoyl}-β-D-Glucopyranuronic Acid

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Formula C21H21NO10
IUPAC Name (2s,3s,4s,5r,6s)-6-[2-(3-carboxy-2-methyl-anilino)benzoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 447.392 g·mol−1
Heat of Formation -1632.8 ± 16.7 kJ·mol−1
Dipole Moment 2.79 ± 1.08 D
Volume 484.61 Å 3
Surface Area 421.47 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[2-[(3-carboxy-2-methyl-phenyl)amino]benzoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[(3-carboxy-2-methyl-phenyl)amino]phenyl]carbonyloxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[(3-carboxy-2-methylphenyl)amino]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[[2-[(3-carboxy-2-methylphenyl)amino]phenyl]-oxomethoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • 1-o-(2-(3-carboxy-2-methylphenyl)aminobenzoyl)glucopyranuronic acid
  • carboxymefenamic acid glucuronide
  • cm-glucuronide
CAS Number(s)
  • 152832-30-9
InChIKey QTCMFDMVQUHRND-QYRAFCHESA-N
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