[5-Hydroxy-4-(Methoxymethyl)-6-Methyl-3-Pyridinyl]Methyl 2-O-β-D-Glucopyranuronosyl-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C21H31NO14
IUPAC Name (2s,3s,4s,5r,6r)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridyl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 521.469 g·mol−1
Heat of Formation -2402.5 ± 16.7 kJ·mol−1
Dipole Moment 2.89 ± 1.08 D
Volume 577.66 Å 3
Surface Area 432.77 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridyl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridyl]methoxy]-6-methylol-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methyl-pyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridyl]methoxy]-6-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • 3-hydroxy-5-hydroxymethyl-4-methoxymethyl-2-methylpyridine-5'-o-beta-glucuronopyranosyl(1-2)beta-glucopyranoside
  • beta-d-glucopyranoside, (5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl)methyl 2-o-beta-d-glucopyranuronosyl-
  • julibrine i
CAS Number(s)
  • 142628-28-2
InChIKey IICDZBPKQPBMEO-HBEHLLOISA-N
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