ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C48H77O10P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC48H77O10P
  • Average mass845.093 Da
  • Monoisotopic mass844.525452 Da
  • ChemSpider ID74878315

  • 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

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[[(8Z,11Z,14Z)-1-oxo-8,11,14-eicosatrien-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
(2S)-2,3-dihydroxypropoxy((2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy)phosphinic acid
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phospho-(1'-sn-glycerol)
PG(20:3_22:6)
PG(42:9)

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 843.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.5±6.0 kJ/mol
Flash Point: 464.2±37.1 °C
Index of Refraction: 1.520
Molar Refractivity: 243.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 13.06
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 9644.91
ACD/KOC (pH 5.5): 2628.88
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 8157.75
ACD/KOC (pH 7.4): 2223.53
Polar Surface Area: 159 Å2
Polarizability: 96.5±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 800.5±3.0 cm3

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