ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C47H81O13P

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

  • Molecular FormulaC47H81O13P
  • Average mass885.112 Da
  • Monoisotopic mass884.541504 Da
  • ChemSpider ID24767717

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-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,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Vaccenoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(18:1/20:4)
Phosphatidylinositol(18:1n7/20:4n6)
Phosphatidylinositol(18:1w7/20:4w6)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 896.8±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: 1.537
Molar Refractivity: 240.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 13.55
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 7353.41
ACD/KOC (pH 5.5): 2151.76
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 6352.48
ACD/KOC (pH 7.4): 1858.87
Polar Surface Area: 219 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 769.4±5.0 cm3

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