ChemSpider 2D Image | Agrocinopine B | C11H21O13P

Agrocinopine B

  • Molecular FormulaC11H21O13P
  • Average mass392.250 Da
  • Monoisotopic mass392.071991 Da
  • ChemSpider ID34448608

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,3S,4S,5R)-4,5-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydro-3-furanyl (3R,4S,5S)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl hydrogen phosphate (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4S,5R)-4,5-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydro-3-furanyl-(3R,4S,5S)-2,4,5-trihydroxytetrahydro-2H-pyran-3-ylhydrogenphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Agrocinopine B
Hydrogénophosphate de (2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxyméthyl)tétrahydro-3-furanyle et de (3R,4S,5S)-2,4,5-trihydroxytétrahydro-2H-pyran-3-yle (non-preferred name) [French] [ACD/IUPAC Name]
  • Miscellaneous

    • Chemical Class:

      A member of the class of agrocinopines that consists of <stereo>beta</stereo>-<stereo>D</stereo>-fructose and <stereo>L</stereo>-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. ChEBI CHEBI:82806
      A member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 ; of fructose and position 2 of arabinose. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82806
      A member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. ChEBI CHEBI:82806

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 748.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.5±6.0 kJ/mol
Flash Point: 406.4±35.7 °C
Index of Refraction: 1.639
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.73
ACD/LogD (pH 5.5): -7.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 226 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 116.7±5.0 dyne/cm
Molar Volume: 207.6±5.0 cm3

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