Found 1 result

Search term: SUMPVXIOAXRBIM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (13Z,16Z)-13,16-docosadienoate | C49H87O13P

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

  • Molecular FormulaC49H87O13P
  • Average mass915.181 Da
  • Monoisotopic mass914.588440 Da
  • ChemSpider ID113378175

  • 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)-9,12-octadecadienoyloxy]-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)-9,12-octadecadienoyloxy]-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)-9,12-octadecadienoyloxy]-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)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]ethyl e ster, (13Z,16Z)- [ACD/Index Name]
1-(9Z,12Z-octadecadienoyl)-2-(13Z,16Z-docosadienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:2(9Z,12Z)/22:2(13Z,16Z))
PI(18:2_22:2)
PI(40:4)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 903.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.1±6.0 kJ/mol
Flash Point: 500.1±37.1 °C
Index of Refraction: 1.530
Molar Refractivity: 249.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 15.34
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 33077.54
ACD/KOC (pH 5.5): 6313.14
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 28573.04
ACD/KOC (pH 7.4): 5453.42
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 808.0±5.0 cm3

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