ChemSpider 2D Image | O-[{(2R)-3-[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(5E,8E,11E,14E)-5,8,11,14-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine | C48H74NO10P

O-[{(2R)-3-[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(5E,8E,11E,14E)-5,8,11,14-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine

  • Molecular FormulaC48H74NO10P
  • Average mass856.076 Da
  • Monoisotopic mass855.505005 Da
  • ChemSpider ID59696627

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4,7,10,13,16,19-Docosahexaenoic acid, (2R)-3-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-2-[[(5E,8E,11E,14E)-1-oxo-5,8,11,14-eicosatetraen-1-yl]oxy]propyl ester, (4E,7E,10E,13E,16E,19E)- [ACD/Index Name]
O-[{(2R)-3-[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(5E,8E,11E,14E)-5,8,11,14-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serin [German] [ACD/IUPAC Name]
O-[{(2R)-3-[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(5E,8E,11E,14E)-5,8,11,14-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine [ACD/IUPAC Name]
O-[{(2R)-3-[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(5E,8E,11E,14E)-5,8,11,14-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-amino-3-({[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 863.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.1±6.0 kJ/mol
Flash Point: 475.8±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 245.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: 13.48
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 2550.80
ACD/KOC (pH 5.5): 966.29
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 1998.70
ACD/KOC (pH 7.4): 757.15
Polar Surface Area: 181 Å2
Polarizability: 97.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 797.4±3.0 cm3

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