ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate | C45H82O16P2

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

  • Molecular FormulaC45H82O16P2
  • Average mass941.070 Da
  • Monoisotopic mass940.507813 Da
  • ChemSpider ID24767833

  • 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-(stearoyloxy)-2-propanyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(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,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
6,9,12-Octadecatrienoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (6Z,9Z,12Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-Octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Phosphatidyl-1D-myo-inositol-4-phosphate
1-Stearoyl-2-g-linolenoyl-sn-glycero-3-phosphoinositol-phosphate
1-Stearoyl-2-γ-linolenoyl-sn-glycero-3-phosphoinositol-phosphate
Phosphatidylinositol Phosphate(18:0/18:3)
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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: 959.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.4±6.0 kJ/mol
Flash Point: 534.0±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 241.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 13.50
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 681.58
ACD/KOC (pH 5.5): 187.85
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 126.54
ACD/KOC (pH 7.4): 34.87
Polar Surface Area: 276 Å2
Polarizability: 95.6±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 778.8±5.0 cm3

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