Linamarin

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Formula C10H17NO6
IUPAC Name 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanenitrile
Molecular Mass 247.245 g·mol−1
Heat of Formation -1033.3 ± 16.7 kJ·mol−1
Dipole Moment 4.99 ± 1.08 D
Volume 287.3 Å 3
Surface Area 255.63 Å 2
HOMO Energy -10.43 ± 0.55 eV
LUMO Energy 0.39 ± eV
Point Group Symmetry C1
Synonyms
  • 1-cyano-1-methylethyl beta-d-glucoside
  • 2-(beta-d-glucopyranosyloxy)-2-methylpropanenitrile
  • 2-(beta-d-glucopyranosyloxy)isobutyronitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propanenitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanenitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-propionitrile
  • 2-methyl-2-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]propanenitrile
  • alpha-hydroxyisobutyronitrile-beta-d-glucose
  • phaseolunatin
  • propanenitrile, 2-(beta-d-glucopyranosyloxy)-2-methyl-
  • sdccgmls-0066829.p001
CAS Number(s)
  • 554-35-8
InChIKey QLTCHMYAEJEXBT-ZEBDFXRSSA-N
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