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

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyl (13Z,16Z)-13,16-docosadienoate

  • Molecular FormulaC49H83O13P
  • Average mass911.149 Da
  • Monoisotopic mass910.557129 Da
  • ChemSpider ID113378581

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(13Z,16Z)-13,16-Docosadiénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyl (13Z,16Z)-13,16-docosadienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]propyl-(13Z,16Z)-13,16-docosadienoat [German] [ACD/IUPAC Name]
13,16-Docosadienoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(6Z,9Z,12Z,15Z)-1-oxo-6,9,12,15-octadecatetraen-1-yl]oxy] propyl ester, (13Z,16Z)- [ACD/Index Name]
1-(13Z,16Z-docosadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:4_22:2)
PI(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))
PI(40:6)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 912.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.7±6.0 kJ/mol
Flash Point: 505.9±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: 14.05
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 6160.59
ACD/KOC (pH 5.5): 1895.74
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 5321.79
ACD/KOC (pH 7.4): 1637.63
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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