ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl (13Z,16Z)-13,16-docosadienoate | C49H85O13P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl (13Z,16Z)-13,16-docosadienoate

  • Molecular FormulaC49H85O13P
  • Average mass913.165 Da
  • Monoisotopic mass912.572754 Da
  • ChemSpider ID113378233

  • 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

(13Z,16Z)-13,16-Docosadiénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl (13Z,16Z)-13,16-docosadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl-(13Z,16Z)-13,16-docosadienoat [German] [ACD/IUPAC Name]
13,16-Docosadienoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]methyl ]ethyl ester, (13Z,16Z)- [ACD/Index Name]
1-(9Z,12Z,15Z-octadecatrienoyl)-2-(13Z,16Z-docosadienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:3(9Z,12Z,15Z)/22:2(13Z,16Z))
PI(18:3_22:2)
PI(40:5)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 905.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.5±6.0 kJ/mol
Flash Point: 501.6±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 249.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.66
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 12563.00
ACD/KOC (pH 5.5): 3157.18
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 10852.17
ACD/KOC (pH 7.4): 2727.23
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 801.3±5.0 cm3

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