ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(9Z)-1,3-dioxo-9-octadecen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen p hosphate), ion(4-) | C39H62N7O18P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(9Z)-1,3-dioxo-9-octadecen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen p hosphate), ion(4-)

  • Molecular FormulaC39H62N7O18P3S
  • Average mass1041.934 Da
  • Monoisotopic mass1041.310669 Da
  • ChemSpider ID58145613

  • 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-[[[[(3R)-4-[[3-[[2-[[(9Z)-1,3-dioxo-9-octadecen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen p hosphate), ion(4-) [ACD/Index Name]
(9Z)-3-oxooctadecenoyl-CoA(4-)
(9Z)-3-oxooctadecenoyl-coenzyme A(4-)
3-oxo-(9Z-octadecenoyl)-CoA
3-oxooleoyl-CoA(4-)
3-oxooleoyl-coenzyme A(4-)
  • Miscellaneous

    • Chemical Class:

      A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3. ChEBI CHEBI:87695

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: 10
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 2.79
ACD/LogD (pH 5.5): -4.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability:
Surface Tension:
Molar Volume:

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