ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-1,3-dioxo-16,19,22,25,28,31-tetratriacontahexaen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphos phinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) | C55H84N7O18P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-1,3-dioxo-16,19,22,25,28,31-tetratriacontahexaen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphos phinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC55H84N7O18P3S
  • Average mass1256.280 Da
  • Monoisotopic mass1255.482788 Da
  • ChemSpider ID29368271

  • 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-[[(16Z,19Z,22Z,25Z,28Z,31Z)-1,3-dioxo-16,19,22,25,28,31-tetratriacontahexaen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphos phinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
(16Z,19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontahexaenoyl-CoA(4-)
(16Z,19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontahexaenoyl-coenzyme A(4-)
(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-)
(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-coenzyme A(4-)
3-keto-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)
3-oxo-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA
3-oxo-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)
3-oxo-all-cis-(ω-3)-tetratriacontahexaenoyl-CoA(4-)
3-oxo-C34:6(ω-3)-CoA(4-)
More...
  • Miscellaneous

    • Chemical Class:

      A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexanoic acid. ChEBI CHEBI:74318

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: 46
#Rule of 5 Violations: 4
ACD/LogP: 8.06
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement