(2S)-3-[(Hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-Tetrahydroxy-5-(Phosphonooxy)Cyclohexyl]Oxy}Phosphoryl)Oxy]-1,2-Propanediyl Dibutanoate

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Properties Simple | Detailed

Formula C17H32O16P2
IUPAC Name [(2s)-2-butanoyloxy-3-[[(1s,2r,3r,4s,5s,6r)-3-dihydroxyphosphoryloxy-2,4,5,6-tetrahydroxy-cyclohexoxy]-hydroxy-phosphoryl]oxy-propyl] butanoate
Molecular Mass 554.374 g·mol−1
Heat of Formation -3679.8 ± 16.7 kJ·mol−1
Dipole Moment 5.02 ± 1.08 D
Volume 598.62 Å 3
Surface Area 512.52 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(butanoyloxy)-1-{[(hydroxy{[2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butanoate
  • [(2s)-2-butanoyloxy-3-[hydroxy-[(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] butanoate
  • [(2s)-2-butanoyloxy-3-[hydroxy-[(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
  • [(2s)-2-butanoyloxy-3-[hydroxy-[(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] butanoate
  • butanoic acid [(2s)-3-[hydroxy-[(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexoxy]phosphoryl]oxy-2-(1-oxobutoxy)propyl] ester
  • butyric acid [(2s)-2-butyryloxy-3-[hydroxy-[(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] ester
  • d-myo-phosphatidylinositol 3-phosphated (+)-sn-1,2-di-o-butanoylglyceryl,3-o-phospho
  • pib
InChIKey NKJZZWLREOAJGO-HODIZBBFSA-N
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