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 (5Z,8Z,11Z)-5,8,11-icosatrienoate | C47H82O16P2

(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate

  • Molecular FormulaC47H82O16P2
  • Average mass965.092 Da
  • Monoisotopic mass964.507813 Da
  • ChemSpider ID24767871

  • 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,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate [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-(5Z,8Z,11Z)-5,8,11-icosatrienoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z)-5,8,11-Icosatriénoate 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]
5,8,11-Eicosatrienoic 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, (5Z,8Z,11Z) - [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(9Z,12Z-Octadecadienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Linoleoyl-2-meadoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(18:2/20:3)
Phosphatidylinositol Phosphate(18:2n6/20:3n9)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 973.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.8±6.0 kJ/mol
Flash Point: 542.5±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 250.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 13.58
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 1935.08
ACD/KOC (pH 5.5): 396.45
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 359.26
ACD/KOC (pH 7.4): 73.60
Polar Surface Area: 276 Å2
Polarizability: 99.2±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 797.4±5.0 cm3

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