ChemSpider 2D Image | (2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyloxy]-3-(stearoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate | C47H81O16P2

(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyloxy]-3-(stearoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate

  • Molecular FormulaC47H81O16P2
  • Average mass964.086 Da
  • Monoisotopic mass963.501648 Da
  • ChemSpider ID30786172

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyloxy]-3-(stearoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate [ACD/IUPAC Name]
(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyloxy]-3-(stearoyloxy)propyl-(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexylphosphat [German] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl es ter, ion(3-), (5Z,8Z,11Z,14Z)- [ACD/Index Name]
Phosphate de (2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-3-(stearoyloxy)propyle et de (1R,2R,3R,4R,5S,6R)-2,3,5,6-tétrahydroxy-4-(phosphonatooxy)cyclohexyle [French] [ACD/IUPAC Name]
(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate
1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate
1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)
1-stearoyl-2-arachidonoyl-phosphatidylinositol 4-phosphate(3-)
1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)
  • Miscellaneous

    • Chemical Class:

      A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-ph; ospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. ChEBI CHEBI:77136
      A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. ChEBI CHEBI:77136

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

Density:
Boiling Point: 973.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.7±6.0 kJ/mol
Flash Point: 542.3±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 14.04
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 3999.60
ACD/KOC (pH 5.5): 666.37
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 740.85
ACD/KOC (pH 7.4): 123.43
Polar Surface Area: 284 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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