(2Z,4E)-4-[Cyano(β-D-Glucopyranosyloxy)Methylene]-2-Hexenedioic Acid

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Formula C14H17NO10
IUPAC Name (z,4e)-4-[cyano-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid
Molecular Mass 359.285 g·mol−1
Heat of Formation -1606.2 ± 16.7 kJ·mol−1
Dipole Moment 4.74 ± 1.08 D
Volume 394.73 Å 3
Surface Area 326.37 Å 2
HOMO Energy -10.35 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • (z,4e)-4-[cyano-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylidene]hex-2-enedioic acid
  • (z,4e)-4-[cyano-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid
  • (z,4e)-4-[cyano-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid
  • (z,4e)-4-[cyano-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid
  • (z,4e)-4-[cyano-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]methylene]hex-2-enedioic acid
  • 2-hexenedioic acid,4-(cyano(beta-d-glucopyranosyloxy)methylene)-,(e,z)-
  • triglochinin
CAS Number(s)
  • 28876-11-1
InChIKey LABCALMTQNDOAI-PKNBYVPASA-N
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