ChemSpider 2D Image | (2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl (11Z)-11-octadecenoate | C43H80O16P2

(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl (11Z)-11-octadecenoate

  • Molecular FormulaC43H80O16P2
  • Average mass915.033 Da
  • Monoisotopic mass914.492188 Da
  • ChemSpider ID24767840

  • 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

(11Z)-11-Octadécénoate de (2R)-2-[(9Z)-9-hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyle [French] [ACD/IUPAC Name]
(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl (11Z)-11-octadecenoate [ACD/IUPAC Name]
(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl-(11Z)-11-octadecenoat [German] [ACD/IUPAC Name]
11-Octadecenoic acid, (2R)-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]propyl ester, (11Z)- [ACD/Index Name]
[(1R,3S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1-(11Z-Octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Phosphatidyl-1D-myo-inositol-4-phosphate
1-Vaccenoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol-phosphate
Phosphatidylinositol Phosphate(18:1/16:1)
Phosphatidylinositol Phosphate(18:1n7/16:1n7)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 940.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.3±6.0 kJ/mol
Flash Point: 522.7±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 232.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 13.05
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 175.62
ACD/KOC (pH 5.5): 71.16
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 32.60
ACD/KOC (pH 7.4): 13.21
Polar Surface Area: 276 Å2
Polarizability: 92.0±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 753.6±5.0 cm3

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