ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoate | C47H83O13P

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoate

  • Molecular FormulaC47H83O13P
  • Average mass887.128 Da
  • Monoisotopic mass886.557129 Da
  • ChemSpider ID24767678
  • 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

(10Z,13Z,16Z,19Z)-10,13,16,19-Docosatétraénoate de (2R)-1-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoat [German] [ACD/IUPAC Name]
10,13,16,19-Docosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (10Z,13Z,16Z,19Z)- [ACD/Index Name]
(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-Hexadecanoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Palmitoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol
Phosphatidylinositol(16:0/22:4)
Phosphatidylinositol(16:0/22:4n3)
Phosphatidylinositol(16:0/22:4w3)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 888.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.7±6.0 kJ/mol
Flash Point: 491.4±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 240.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 13.95
ACD/LogD (pH 5.5): 7.78
ACD/BCF (pH 5.5): 71912.66
ACD/KOC (pH 5.5): 11006.80
ACD/LogD (pH 7.4): 7.71
ACD/BCF (pH 7.4): 62119.60
ACD/KOC (pH 7.4): 9507.90
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 776.1±5.0 cm3

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