ChemSpider 2D Image | (2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyloxy]-3-(stearoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate | C47H80O19P3

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

  • Molecular FormulaC47H80O19P3
  • Average mass1042.051 Da
  • Monoisotopic mass1041.453369 Da
  • ChemSpider ID30786173

  • 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,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate [ACD/IUPAC Name]
(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyloxy]-3-(stearoyloxy)propyl-(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexylphosphat [German] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, ion(5-), (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,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyle [French] [ACD/IUPAC Name]
(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(stearoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate
18:0/20:4(ω-6) PtdIns 4,5-P2(5-)
1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate
1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate
1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)
1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)
More...
  • Miscellaneous

    • Chemical Class:

      A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero; -3-phospho-1D-myo-inositol 4,5-bisphosphate; major s pecies at pH 7.3. ChEBI CHEBI:77137
      A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major spe cies at pH 7.3. ChEBI CHEBI:77137

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

Density:
Boiling Point: 1034.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.3±6.0 kJ/mol
Flash Point: 579.6±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 13.22
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 19.60
ACD/KOC (pH 5.5): 7.45
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 346 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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