(2R,3S,4S,5S)-4-Hydroxy-2,5-Bis(Hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl]Oxy}Tetrahydro-3-Furanyl (2R,3S,4S)-3,4,5-Trihydroxy-1-Oxo-2-Pentanyl Hydrogen Phosphate

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Properties Simple | Detailed

Formula C17H31O18P
IUPAC Name [(1r,2s,3s)-1-formyl-2,3,4-trihydroxy-butyl] [(2r,3s,4s,5s)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] hydrogen phosphate
Molecular Mass 554.391 g·mol−1
Heat of Formation -3669.5 ± 16.7 kJ·mol−1
Dipole Moment 5.96 ± 1.08 D
Volume 569.95 Å 3
Surface Area 398.14 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,2s,3s)-1-formyl-2,3,4-trihydroxy-butyl] [(2r,3s,4s,5s)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] hydrogen phosphate
  • [(1r,2s,3s)-1-formyl-2,3,4-trihydroxy-butyl] [(2r,3s,4s,5s)-4-hydroxy-2,5-dimethylol-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] hydrogen phosphate
  • [(1r,2s,3s)-1-formyl-2,3,4-trihydroxybutyl] [(2r,3s,4s,5s)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-tetrahydrofuranyl] hydrogen phosphate
  • [(2r,3s,4s,5s)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxolan-3-yl] [(2r,3s,4s)-3,4,5-trihydroxy-1-oxo-pentan-2-yl] hydrogen phosphate
  • [(2r,3s,4s,5s)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] [(2r,3s,4s)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen phosphate
  • agrocinopine
  • agrocinopine a
  • l-arabinose, 2-(dihydrogen phosphate), 4'-ester with beta-d-fructo-furanosyl-alpha-d-glucopyranoside
CAS Number(s)
  • 77193-02-3
InChIKey MQDWDXNPTQNPOZ-ZOVFPKIHSA-N
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