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Search term: 113377407 (Found by CSID)
ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyl docosanoate | C46H83O10P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyl docosanoate

  • Molecular FormulaC46H83O10P
  • Average mass827.119 Da
  • Monoisotopic mass826.572388 Da
  • ChemSpider ID113377407

  • 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-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyl docosanoate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyl-docosanoat [German] [ACD/IUPAC Name]
Docosanoate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyle [French] [ACD/IUPAC Name]
Docosanoic acid, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[[(6Z,9Z,12Z,15Z)-1-oxo-6,9,12,15-octadecatetraen-1-yl]oxy]propyl ester [ACD/Index Name]
1-docosanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycero-3-phospho-(1'-sn-glycerol)
PG(18:4_22:0)
PG(22:0/18:4(6Z,9Z,12Z,15Z))
PG(40:4)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 828.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.1±6.0 kJ/mol
Flash Point: 455.1±37.1 °C
Index of Refraction: 1.497
Molar Refractivity: 233.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 3
ACD/LogP: 14.95
ACD/LogD (pH 5.5): 9.03
ACD/BCF (pH 5.5): 645090.81
ACD/KOC (pH 5.5): 53250.55
ACD/LogD (pH 7.4): 8.96
ACD/BCF (pH 7.4): 545594.88
ACD/KOC (pH 7.4): 45037.42
Polar Surface Area: 159 Å2
Polarizability: 92.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 799.4±3.0 cm3

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