ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z,12Z,15Z,18Z)-1-oxo-9,12,15,18-tetracosatetraen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosph inyl]-, 3'-(dihydrogen phosphate), ion(4-) | C45H70N7O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z,12Z,15Z,18Z)-1-oxo-9,12,15,18-tetracosatetraen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosph inyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC45H70N7O17P3S
  • Average mass1106.063 Da
  • Monoisotopic mass1105.378418 Da
  • ChemSpider ID30785598

  • 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-[[(9Z,12Z,15Z,18Z)-1-oxo-9,12,15,18-tetracosatetraen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosph inyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA
(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-)
(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. ChEBI CHEBI:74087

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: 38
#Rule of 5 Violations: 4
ACD/LogP: 5.40
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.58
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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