[5-Hydroxy-4-(Hydroxymethyl)-6-Methyl-3-Pyridinyl]Methyl 6-O-(Carboxyacetyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C17H23NO11
IUPAC Name 3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]tetrahydropyran-2-yl]methoxy]propanoic acid
Molecular Mass 417.365 g·mol−1
Heat of Formation -1921.7 ± 16.7 kJ·mol−1
Dipole Moment 2.17 ± 1.08 D
Volume 458.84 Å 3
Surface Area 379.16 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • 3-keto-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(5-hydroxy-6-methyl-4-methylol-3-pyridyl)methoxy]tetrahydropyran-2-yl]methoxy]propionic acid
  • 3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]-2-tetrahydropyranyl]methoxy]propanoic acid
  • 3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]tetrahydropyran-2-yl]methoxy]propanoic acid
  • 3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridin-3-yl]methoxy]oxan-2-yl]methoxy]propanoic acid
  • 3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]oxan-2-yl]methoxy]propanoic acid
  • 5'-o-(6-o-malonylglucopyranosyl)pyridoxine
CAS Number(s)
  • 99102-39-3
InChIKey AEDORKVKMIVLBW-BLDDREHASA-N
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