ChemSpider 2D Image | (2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (10Z,13Z,16Z)-10,13,16-docosatrienoate | C47H81O13P

(2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (10Z,13Z,16Z)-10,13,16-docosatrienoate

  • Molecular FormulaC47H81O13P
  • Average mass885.112 Da
  • Monoisotopic mass884.541504 Da
  • ChemSpider ID24767689
  • 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

(10Z,13Z,16Z)-10,13,16-Docosatriénoate de (2R)-1-[(9Z,12Z)-9,12-hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (10Z,13Z,16Z)-10,13,16-docosatrienoate [ACD/IUPAC Name]
(2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-(10Z,13Z,16Z)-10,13,16-docosatrienoat [German] [ACD/IUPAC Name]
10,13,16-Docosatrienoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-hexadecadien-1-yl]oxy]methyl]ethyl ester, (10Z,13Z,16Z)- [ACD/Index Name]
(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(9Z,12Z-Hexadecadienoate
1-(9Z,12Z-Hexadecadienoate)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-(9Z,12Z-Hexadecadienoate)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol
1-(9Z,12Z-Hexadecadienoic acid
Phosphatidylinositol(16:2/22:3)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 893.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.5±6.0 kJ/mol
Flash Point: 494.4±37.1 °C
Index of Refraction: 1.537
Molar Refractivity: 240.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 13.59
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 4088.74
ACD/KOC (pH 5.5): 1413.67
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 3531.94
ACD/KOC (pH 7.4): 1221.16
Polar Surface Area: 219 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 769.4±5.0 cm3

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