ChemSpider 2D Image | 1-[(13Z,16Z)-docosadienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol | C49H87O13P

1-[(13Z,16Z)-docosadienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol

  • Molecular FormulaC49H87O13P
  • Average mass915.181 Da
  • Monoisotopic mass914.588440 Da
  • ChemSpider ID58145719

  • 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-[(9Z,12Z)-9,12-octadecadienoyloxy]propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]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-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl-(13Z,16Z)-13,16-docosadienoat [German] [ACD/IUPAC Name]
1-[(13Z,16Z)-docosadienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol
13,16-Docosadienoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl ester, ( 13Z,16Z)- [ACD/Index Name]
(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl (13Z,16Z)-docosa-13,16-dienoate
[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo- inositol)
1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)
1-(13Z,16Z-Docosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
More...
  • Miscellaneous

    • Chemical Class:

      A 1-phosphatidyl-1<stereo>D</stereo>-<stereo>myo</stereo>-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13<stereo>Z</stereo>,16<stereo>Z</stereo>)-docosadienoyl and linoleoyl respectively. ChEBI CHEBI:89245
      A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and linoleoyl respectively. ChEBI CHEBI:89245
      A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl; and linoleoyl respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89245

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

Density: 1.1±0.1 g/cm3
Boiling Point: 903.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.1±6.0 kJ/mol
Flash Point: 500.1±37.1 °C
Index of Refraction: 1.530
Molar Refractivity: 249.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 15.34
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 33077.54
ACD/KOC (pH 5.5): 6313.14
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 28573.04
ACD/KOC (pH 7.4): 5453.42
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 808.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement