ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (11Z,14Z)-11,14-icosadienoate | C47H84O16P2

(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (11Z,14Z)-11,14-icosadienoate

  • Molecular FormulaC47H84O16P2
  • Average mass967.108 Da
  • Monoisotopic mass966.523438 Da
  • ChemSpider ID24767870
  • 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

(11Z,14Z)-11,14-Icosadiénoate de (2R)-1-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (11Z,14Z)-11,14-icosadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl-(11Z,14Z)-11,14-icosadienoat [German] [ACD/IUPAC Name]
11,14-Eicosadienoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]ethyl ester, (11Z,14Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(9Z,12Z-Octadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Linoleoyl-2-eicosadienoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(18:2/20:2)
Phosphatidylinositol Phosphate(18:2n6/20:2n6)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
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: 1.535
Molar Refractivity: 250.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 14.14
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 4525.26
ACD/KOC (pH 5.5): 728.23
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 840.13
ACD/KOC (pH 7.4): 135.20
Polar Surface Area: 276 Å2
Polarizability: 99.2±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 804.1±5.0 cm3

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