ChemSpider 2D Image | (7Z,21S,25R)-25,28-Dihydroxy-28-oxido-18-oxo-28-{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}-19,23,27-trioxa-28lambda~5~-phosphaoctacos-7-en-21-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoat e | C48H86O18P2

(7Z,21S,25R)-25,28-Dihydroxy-28-oxido-18-oxo-28-{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}-19,23,27-trioxa-28λ5-phosphaoctacos-7-en-21-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoat e

  • Molecular FormulaC48H86O18P2
  • Average mass1013.133 Da
  • Monoisotopic mass1012.528931 Da
  • ChemSpider ID24767845

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(6Z,9Z,12Z)-6,9,12-Octadécatriénoate de (7Z,21S,25R)-25,28-dihydroxy-18-oxo-28-oxydo-28-{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}-19,23,27-trioxa-28λ5-phosphaoctacos-7-én-2 1-yle [French] [ACD/IUPAC Name]
(7Z,21S,25R)-25,28-Dihydroxy-28-oxido-18-oxo-28-{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}-19,23,27-trioxa-28λ5-phosphaoctacos-7-en-21-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoat e [ACD/IUPAC Name]
(7Z,21S,25R)-25,28-Dihydroxy-28-oxido-18-oxo-28-{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}-19,23,27-trioxa-28λ5-phosphaoctacos-7-en-21-yl-(6Z,9Z,12Z)-6,9,12-octadecatrienoat [German] [ACD/IUPAC Name]
6,9,12-Octadecatrienoic acid, (1S)-2-[(2R)-2-hydroxy-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]propoxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethy l ester, (6Z,9Z,12Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-hydroxy-3-[(2S)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(11Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Phosphatidyl-1D-myo-inositol-4-phosphate
1-Vaccenoyl-2-g-linolenoyl-sn-glycero-3-phosphoinositol-phosphate
1-Vaccenoyl-2-γ-linolenoyl-sn-glycero-3-phosphoinositol-phosphate
Phosphatidylinositol Phosphate(18:1/18:3)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 1009.1±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: 564.1±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 258.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 12.36
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 90.83
ACD/KOC (pH 5.5): 44.39
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 16.86
ACD/KOC (pH 7.4): 8.24
Polar Surface Area: 305 Å2
Polarizability: 102.4±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 823.5±5.0 cm3

Click to predict properties on the Chemicalize site


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