ChemSpider 2D Image | 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol | C43H79O13P

1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol

  • Molecular FormulaC43H79O13P
  • Average mass835.053 Da
  • Monoisotopic mass834.525818 Da
  • ChemSpider ID28639235

  • 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 (9Z,12Z)-9,12-octadecadienoate [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-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate 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-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol
9,12-Octadecadienoic 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, (9Z,12Z)- [ACD/Index Name]
(2R)-3-(hexadecanoyloxy)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
1-16:0-2-18:2-phosphatidylinositol
16:0-18:2-PI
1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-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 9<stereo>Z</stereo>,12<stereo>Z</stereo>-octadecad ienoyl (linoleoyl). ChEBI CHEBI:73212
      A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecad; ienoyl (linoleoyl). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73212
      A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecadienoyl (linoleoyl). ChEBI CHEBI:73212

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

Density: 1.2±0.1 g/cm3
Boiling Point: 854.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.2±6.0 kJ/mol
Flash Point: 470.8±37.1 °C
Index of Refraction: 1.524
Molar Refractivity: 221.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 13.19
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 26406.10
ACD/KOC (pH 5.5): 5373.04
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 22810.12
ACD/KOC (pH 7.4): 4641.34
Polar Surface Area: 219 Å2
Polarizability: 88.0±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 725.6±5.0 cm3

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