ChemSpider 2D Image | O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(9Z)-9-nonadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine | C47H78NO10P

O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(9Z)-9-nonadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine

  • Molecular FormulaC47H78NO10P
  • Average mass848.097 Da
  • Monoisotopic mass847.536316 Da
  • ChemSpider ID107444298

  • 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, (1R)-2-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-nonadecen-1-yl]oxy]methyl]ethyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(9Z)-9-nonadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serin [German] [ACD/IUPAC Name]
O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(9Z)-9-nonadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine [ACD/IUPAC Name]
O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(9Z)-9-nonadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-sérine [French] [ACD/IUPAC Name]
1-(9Z-nonadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphoserine
PS(19:1_22:6)
PS(41:7)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 855.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.0±6.0 kJ/mol
Flash Point: 471.3±37.1 °C
Index of Refraction: 1.513
Molar Refractivity: 240.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 3
ACD/LogP: 14.70
ACD/LogD (pH 5.5): 8.21
ACD/BCF (pH 5.5): 148793.05
ACD/KOC (pH 5.5): 17747.08
ACD/LogD (pH 7.4): 8.11
ACD/BCF (pH 7.4): 116584.00
ACD/KOC (pH 7.4): 13905.39
Polar Surface Area: 181 Å2
Polarizability: 95.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 800.1±3.0 cm3

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