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ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-octadecadienoate | C43H81O19P3

(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC43H81O19P3
  • Average mass995.013 Da
  • Monoisotopic mass994.458496 Da
  • ChemSpider ID24767915
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres


More details:





Date of deprecation: 17:22, Aug 12, 2015
Reason for deprecation: Deprecate record: only 3 defined stereocentres

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)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (2R)-1-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (1R)-2-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
[(1S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoinositol-bisphosphate
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
Phosphatidylinositol Diphosphate(16:0/18:2)
Phosphatidylinositol Diphosphate(16:0/18:2n6)
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1009.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.9±6.0 kJ/mol
Flash Point: 564.3±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 242.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 12.34
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 5.71
ACD/KOC (pH 5.5): 3.08
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 95.9±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 781.6±5.0 cm3

Click to predict properties on the Chemicalize site






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