ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,5Z)-1-oxo-2,5-octadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen p hosphate), ion(4-) | C29H42N7O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,5Z)-1-oxo-2,5-octadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen p hosphate), ion(4-)

  • Molecular FormulaC29H42N7O17P3S
  • Average mass885.669 Da
  • Monoisotopic mass885.159241 Da
  • ChemSpider ID58163495

  • 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-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,5Z)-1-oxo-2,5-octadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen p hosphate), ion(4-) [ACD/Index Name]
(2E,5Z)-octadienoyl-CoA
(2E,5Z)-octadienoyl-CoA(4-)
(2E,5Z)-octadienoyl-coenzyme A(4-)
trans-2-cis-5-octadienoyl-CoA(4-)
  • Miscellaneous

    • Chemical Class:

      A trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,5Z)-octadienoyl-CoA; major species at pH 7.3. ChEBI CHEBI:131990

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: 24
#H bond donors: 10
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -8.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability:
Surface Tension:
Molar Volume:

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