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

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

  • Molecular FormulaC43H80O16P2
  • Average mass915.033 Da
  • Monoisotopic mass914.492188 Da
  • ChemSpider ID24767823
  • 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-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
(2R)-1-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Octadécénoate de (2R)-1-[(9Z)-9-hexadecenoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]methyl]ethyl ester, (9Z)- [ACD/Index Name]
[(1R,3S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1-(9Z-Hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Palmitoleoyl-2-oleoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(16:1/18:1)
Phosphatidylinositol Phosphate(16:1n7/18:1n9)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 945.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.1±6.0 kJ/mol
Flash Point: 525.6±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): 5.24
ACD/BCF (pH 5.5): 450.97
ACD/KOC (pH 5.5): 139.77
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 83.72
ACD/KOC (pH 7.4): 25.95
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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