ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate | C45H83O19P3

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

  • Molecular FormulaC45H83O19P3
  • Average mass1021.050 Da
  • Monoisotopic mass1020.474121 Da
  • ChemSpider ID24767942
  • 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,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl-(6Z,9Z,12Z)-6,9,12-octadecatrienoat [German] [ACD/IUPAC Name]
(6Z,9Z,12Z)-6,9,12-Octadécatriénoate de (2R)-1-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
6,9,12-Octadecatrienoic acid, (1R)-2-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (6Z,9Z,12Z)- [ACD/Index Name]
[(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-Octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
1-Phosphatidyl-δ-myo-inositol 4,5-bisphosphate
1-Stearoyl-2-g-linolenoyl-sn-glycero-3-phosphoinositol-bisphosphate
1-Stearoyl-2-γ-linolenoyl-sn-glycero-3-phosphoinositol-bisphosphate
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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: 1022.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.1±6.0 kJ/mol
Flash Point: 572.0±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 251.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 12.79
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 9.17
ACD/KOC (pH 5.5): 4.33
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 99.6±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 806.8±5.0 cm3

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