ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (11Z)-11-icosenoate | C47H87O19P3

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

  • Molecular FormulaC47H87O19P3
  • Average mass1049.104 Da
  • Monoisotopic mass1048.505493 Da
  • ChemSpider ID24767981
  • 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)-11-Icosénoate de (2R)-1-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (11Z)-11-icosenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl-(11Z)-11-icosenoat [German] [ACD/IUPAC Name]
11-Eicosenoic acid, (1R)-2-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]ethyl ester, (11Z)- [ACD/Index Name]
[(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-(9Z,12Z-Octadecadienoyl)-2-(11-eicosenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Linoleoyl-2-eicosenoyl-sn-glycero-3-phosphoinositol-bisphosphate
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
Phosphatidylinositol Diphosphate(18:2/20:1)
Phosphatidylinositol Diphosphate(18:2n6/20:1n9)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1034.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.2±6.0 kJ/mol
Flash Point: 579.3±37.1 °C
Index of Refraction: 1.533
Molar Refractivity: 260.4±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 13.94
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 38.14
ACD/KOC (pH 5.5): 12.01
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 103.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 838.7±5.0 cm3

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