(4R,5S,6R,7R)-4-[(2-Amino-2-Deoxy-α-D-Glucopyranosyl)Oxy]-5,6,7,8-Tetrahydroxy-2-Oxooctanoic Acid

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Properties Simple | Detailed

Formula C14H25NO12
IUPAC Name (4r,5s,6r,7r)-4-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,8-tetrahydroxy-2-oxo-octanoic acid
Molecular Mass 399.348 g·mol−1
Heat of Formation -2236.3 ± 16.7 kJ·mol−1
Dipole Moment 2.22 ± 1.08 D
Volume 440.71 Å 3
Surface Area 338.21 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6r,7r)-4-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxy-2-oxo-octanoic acid
  • (4r,5s,6r,7r)-4-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxy-2-oxooctanoic acid
  • (4r,5s,6r,7r)-4-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,8-tetrahydroxy-2-oxo-octanoic acid
  • (4r,5s,6r,7r)-4-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5,6,7,8-tetrahydroxy-2-keto-caprylic acid
  • (4r,5s,6r,7r)-4-[[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5,6,7,8-tetrahydroxy-2-oxooctanoic acid
  • 4-o-(2-amino-2-deoxy-alpha-d-glucopyranosyl)-3-deoxy-d-manno-2-octulosonic acid
  • 4-o-(2-amino-2-deoxy-alpha-glucopyranosyl)-3-deoxy-manno-2-octulosonic acid
  • glcn-kdo
CAS Number(s)
  • 147769-42-4
InChIKey ZXZQAZCROAIHQO-NUDWRWSWSA-N
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