ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (9Z,12Z)-9,12-octadecadienoate | C45H81O13P

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC45H81O13P
  • Average mass861.091 Da
  • Monoisotopic mass860.541504 Da
  • ChemSpider ID24767711

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (2R)-1-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(11Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Vaccenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(18:1/18:2)
Phosphatidylinositol(18:1n7/18:2n6)
Phosphatidylinositol(18:1w7/18:2w6)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 870.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.7±6.0 kJ/mol
Flash Point: 480.2±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 231.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 13.73
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 4377.82
ACD/KOC (pH 5.5): 1484.52
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 3781.65
ACD/KOC (pH 7.4): 1282.35
Polar Surface Area: 219 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 750.8±5.0 cm3

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