ChemSpider 2D Image | choloyl-CoA(4-) | C45H70N7O20P3S

choloyl-CoA(4-)

  • Molecular FormulaC45H70N7O20P3S
  • Average mass1154.061 Da
  • Monoisotopic mass1153.363159 Da
  • ChemSpider ID26330746

  • Charge - Charge

    defined stereocentres - 16 of 16 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-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl ]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
choloyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Choloyl-CoA
choloyl-CoA tetraanion
choloyl-coenzyme A(4-)
cholyl-CoA(4-)
cholyl-coenzyme A(4-)

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

CHEBI:57373 [DBID]
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:57373

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: 27
#H bond donors: 13
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -7.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 490 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement