ChemSpider 2D Image | 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate | C47H85O19P3

1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate

  • Molecular FormulaC47H85O19P3
  • Average mass1047.088 Da
  • Monoisotopic mass1046.489746 Da
  • ChemSpider ID4593727

  • 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)-1-[(Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (2R)-1-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
245126-95-8 [RN]
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, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(2R)-1-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
[(1R,2S,3R,4R,5S,6R)-2,3,5-TRIHYDROXY-4-{[HYDROXY((2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY)PHOSPHORYL]OXY}-6-(PHOSPHONOOXY)CYCLOHEXYL]OXYPHOSPHONIC ACID
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)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate
More...
  • Miscellaneous

    • Chemical Class:

      A 1-phosphatidyl-1<stereo>D</stereo>-<stereo>myo</stereo>-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. ChEBI CHEBI:77276
      A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77276, CHEBI:77276

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

Density: 1.3±0.1 g/cm3
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: 1.538
Molar Refractivity: 260.3±0.4 cm3
#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: 332 Å2
Polarizability: 103.2±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 832.0±5.0 cm3

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