ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (10Z,13Z,16Z)-10,13,16-docosatrienoate | C49H83O13P

(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (10Z,13Z,16Z)-10,13,16-docosatrienoate

  • Molecular FormulaC49H83O13P
  • Average mass911.149 Da
  • Monoisotopic mass910.557129 Da
  • ChemSpider ID24767796
  • 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)-10,13,16-Docosatriénoate de (2R)-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (10Z,13Z,16Z)-10,13,16-docosatrienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl-(10Z,13Z,16Z)-10,13,16-docosatrienoat [German] [ACD/IUPAC Name]
10,13,16-Docosatrienoic acid, (2R)-3-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propyl ester, (10Z,13Z,16Z)- [ACD/Index Name]
(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(10Z,13Z,16Z-Docosatrienoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-(10Z,13Z,16Z-Docosatrienoyl)-2-a-linolenoyl-sn-glycero-3-phosphoinositol
1-(10Z,13Z,16Z-Docosatrienoyl)-2-α-linolenoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(22:3/18:3)
Phosphatidylinositol(22:3n6/18:3n3)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 911.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.4±6.0 kJ/mol
Flash Point: 504.9±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 249.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 13.98
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 6848.43
ACD/KOC (pH 5.5): 2044.97
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 5915.81
ACD/KOC (pH 7.4): 1766.48
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 794.7±5.0 cm3

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