2-Acetamido-2-Deoxy-3-O-(4-Deoxy-α-L-Threo-Hex-4-Enopyranuronosyl)-4-O-Sulfo-Beta-D-Galactopyranose

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Properties Simple | Detailed

Formula C14H21NO14S
IUPAC Name (2r,3r,4s)-2-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2h-pyran-6-carboxylic acid
Molecular Mass 459.380 g·mol−1
Heat of Formation -2486.9 ± 16.7 kJ·mol−1
Dipole Moment 8.71 ± 1.08 D
Volume 467.87 Å 3
Surface Area 374.86 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-oxan-4-yl]oxy-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-methylol-5-sulfoxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-6-[[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-4-tetrahydropyranyl]oxy]-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • 2-acetamido-2-deoxy-3-o-(4-deoxy-alpha-l-threo-hex-4-enopyranosyluronic acid)-4-o-sulfo-d-galactopyranose
  • 2-acetamido-2-deoxy-4-o-sulfo-d-galactopyranos-3-o-yl 4-deoxy-alpha-l-threo-hex-4-enopyranuronic acid
  • 4-deoxy-beta-d-gluc-4-enuronosyl-(1,3)-n-acetyl-d-galactosamine 4-sulfate
  • dgc-(1-3)ngl
  • ngl-(3-1)dgc
InChIKey BWBRFVRXCBBDEH-MUODBDBBSA-N
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