(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-Oxohexyl (2R,3S,4S)-3,4,5-Trihydroxy-1-Oxo-2-Pentanyl Hydrogen Phosphate

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Formula C11H21O13P
IUPAC Name [(1r,2s,3s)-1-formyl-2,3,4-trihydroxy-butyl] [(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-oxo-hexyl] hydrogen phosphate
Molecular Mass 392.250 g·mol−1
Heat of Formation -2685.2 ± 16.7 kJ·mol−1
Dipole Moment 2.07 ± 1.08 D
Volume 404.48 Å 3
Surface Area 311.38 Å 2
HOMO Energy -10.05 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,2s,3s)-1-formyl-2,3,4-trihydroxy-butyl] [(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-keto-hexyl] hydrogen phosphate
  • [(1r,2s,3s)-1-formyl-2,3,4-trihydroxy-butyl] [(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-oxo-hexyl] hydrogen phosphate
  • [(1r,2s,3s)-1-formyl-2,3,4-trihydroxybutyl] [(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-oxohexyl] hydrogen phosphate
  • [(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-oxo-hexyl] [(2r,3s,4s)-3,4,5-trihydroxy-1-oxo-pentan-2-yl] hydrogen phosphate
  • [(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-oxohexyl] [(2r,3s,4s)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen phosphate
  • agrocinopin b
  • agrocinopine b
CAS Number(s)
  • 77193-03-4
InChIKey HELVVCIMDCGZJH-SPXMWDITSA-N
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