ChemSpider 2D Image | 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol | C47H83O13P

1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol

  • Molecular FormulaC47H83O13P
  • Average mass887.128 Da
  • Monoisotopic mass886.557129 Da
  • ChemSpider ID34448968
  • 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{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]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{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
1-stearoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-1D-myo-inositol
1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (5Z,8Z,11Z ,14Z)- [ACD/Index Name]
(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate; 1-octadecanoyl-2-[(5Z,8Z,11Z,14Z)
(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate; 1-octadecanoyl-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]-sn-glycero-3-phospho-1D-myo-inositol
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
18:0/20:4-phosphatidylinositol
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  • Miscellaneous
    • Chemical Class:

      A 1-octadecanoyl-2-acyl-<ital>sn</ital>-glycero-3-phospho-1<stereo>D</stereo>-<stereo>myo</stereo>-inositol in which the 2-acyl group is specified as (5<stereo>Z</stereo>,8<stereo>Z</stereo>,11<stereo >Z</stereo>,14<stereo>Z</stereo>)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). ChEBI CHEBI:84153
      A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84153

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 896.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.0±6.0 kJ/mol
Flash Point: 496.1±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 240.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.07
ACD/LogD (pH 5.5): 7.89
ACD/BCF (pH 5.5): 86777.75
ACD/KOC (pH 5.5): 12591.06
ACD/LogD (pH 7.4): 7.82
ACD/BCF (pH 7.4): 74965.71
ACD/KOC (pH 7.4): 10877.19
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 776.1±5.0 cm3

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