Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (8Z,11Z,14Z)-8,11,14-icosatrienoate | C47H84O16P2

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (8Z,11Z,14Z)-8,11,14-icosatrienoate

  • Molecular FormulaC47H84O16P2
  • Average mass967.108 Da
  • Monoisotopic mass966.523438 Da
  • ChemSpider ID24767892
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres


More details:





Date of deprecation: 16:18, Aug 12, 2015
Reason for deprecation: Deprecate record: 4 undefined sterocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (8Z,11Z,14Z)-8,11,14-icosatrienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl-(8Z,11Z,14Z)-8,11,14-icosatrienoat [German] [ACD/IUPAC Name]
(8Z,11Z,14Z)-8,11,14-Icosatriénoate de (2R)-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
8,11,14-Eicosatrienoic acid, (2R)-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propyl ester, (8Z,11Z,14Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Homo-g-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol-phosphate
1-Homo-γ-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(20:3/18:1)
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 973.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.7±6.0 kJ/mol
Flash Point: 542.3±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 250.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 13.98
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 3041.10
ACD/KOC (pH 5.5): 547.92
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 564.59
ACD/KOC (pH 7.4): 101.72
Polar Surface Area: 276 Å2
Polarizability: 99.2±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 804.1±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement