ChemSpider 2D Image | 1-(5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl-2-stearoyl-sn-glycero-3-phospho-1D-myo-inositol | C49H85O13P

1-(5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl-2-stearoyl-sn-glycero-3-phospho-1D-myo-inositol

  • Molecular FormulaC49H85O13P
  • Average mass913.165 Da
  • Monoisotopic mass912.572754 Da
  • ChemSpider ID34999599

  • 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

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-docosapentaenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-docosapentaenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Docosapentaénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
1-(5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl-2-stearoyl-sn-glycero-3-phospho-1D-myo-inositol
5,8,11,14,17-Docosapentaenoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (5Z,8Z,11Z,14Z ,17Z)- [ACD/Index Name]
(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-docosa-5,8,11,14,17-pentaenoate
phosphatidylinositol(22:5(5Z,8Z,11Z,14Z,17Z)/18:0)
PI(22:5(5Z,8Z,11Z,14Z,17Z)/18:0)
  • Miscellaneous

    • Chemical Class:

      1-phosphatidyl-1<stereo>D</stereo>-<stereo>myo</stereo>-inositol in which the 1- and 2-acyl groups are specified as (5<stereo>Z</stereo>,8<stereo>Z</stereo>,11<stereo>Z</stereo>,14<stereo>Z</stereo>,1 7<stereo>Z</stereo>)-docosapent-5,8,11,14,17-enoyl and octadecanoyl (stearoyl) respectively. ChEBI CHEBI:85190
      1-phosphatidyl-1D-myo-inositol in which the 1- and 2-acyl groups are specified as (5Z,8Z,11Z,14Z,1; 7Z)-docosapent-5,8,11,14,17-enoyl and octadecanoyl (stearoyl) respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85190
      1-phosphatidyl-1D-myo-inositol in which the 1- and 2-acyl groups are specified as (5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl and octadecanoyl (stearoyl) respectively. ChEBI CHEBI:85190

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

Density: 1.1±0.1 g/cm3
Boiling Point: 914.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.9±6.0 kJ/mol
Flash Point: 506.6±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 249.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.45
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 61990.96
ACD/KOC (pH 5.5): 9897.05
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 53550.57
ACD/KOC (pH 7.4): 8549.51
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 801.3±5.0 cm3

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