ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (13Z,16Z)-13,16-docosadienoate | C47H88O16P2

(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (13Z,16Z)-13,16-docosadienoate

  • Molecular FormulaC47H88O16P2
  • Average mass971.140 Da
  • Monoisotopic mass970.554749 Da
  • ChemSpider ID24767815
  • 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

(13Z,16Z)-13,16-Docosadiénoate de (2R)-1-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (13Z,16Z)-13,16-docosadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(13Z,16Z)-13,16-docosadienoat [German] [ACD/IUPAC Name]
13,16-Docosadienoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (13Z,16Z)- [ACD/Index Name]
[(1R,3S)-3-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1-Hexadecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Palmitoyl-2-docosadienoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(16:0/22:2)
Phosphatidylinositol Phosphate(16:0/22:2n6)
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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: 965.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.5±6.0 kJ/mol
Flash Point: 537.8±37.1 °C
Index of Refraction: 1.525
Molar Refractivity: 250.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 15.18
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 4772.96
ACD/KOC (pH 5.5): 756.55
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 886.12
ACD/KOC (pH 7.4): 140.46
Polar Surface Area: 276 Å2
Polarizability: 99.3±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 817.4±5.0 cm3

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