ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(9Z,12Z)-18-hydroxy-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) | C39H62N7O18P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(9Z,12Z)-18-hydroxy-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC39H62N7O18P3S
  • Average mass1041.934 Da
  • Monoisotopic mass1041.310669 Da
  • ChemSpider ID34999543

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(9Z,12Z)-18-hydroxy-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
&ω;-hydroxylinoleoyl-CoA
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-)
(9Z,12Z)-18-hydroxyoctadecadienoyl-coenzyme A(4-)
18-hydroxylinoleoyl-CoA
  • Miscellaneous

    • Chemical Class:

      A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA; major species at pH 7.3. ChEBI CHEBI:84904

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -6.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 450 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement