ChemSpider 2D Image | 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol | C45H79O13P

1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol

  • Molecular FormulaC45H79O13P
  • Average mass859.075 Da
  • Monoisotopic mass858.525818 Da
  • ChemSpider ID28639234

  • 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)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol
1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (5Z,8Z,11Z ,14Z)- [ACD/Index Name]
(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phospho-(1'-myo-inositol)
1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
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  • Miscellaneous

    • Chemical Class:

      A 1-hexadecanoyl-2-acyl-<ital>sn</ital>-glycero-3-phospho-1<stereo>D</stereo>-<stereo>myo</stereo>-inositol in which the 2-acyl group is specified as (5<stereo>Z</stereo>,8<stereo>Z</stereo>,11<stereo >Z</stereo>,14<stereo>Z</stereo>)-icosatetraenoyl (arachidonyl). ChEBI CHEBI:73209
      A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73209, CHEBI:73209

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

Density: 1.2±0.1 g/cm3
Boiling Point: 881.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.6±6.0 kJ/mol
Flash Point: 487.0±37.1 °C
Index of Refraction: 1.533
Molar Refractivity: 231.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 13.01
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 30423.96
ACD/KOC (pH 5.5): 5946.21
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 26282.71
ACD/KOC (pH 7.4): 5136.83
Polar Surface Area: 219 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 744.2±5.0 cm3

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