ChemSpider 2D Image | butyryl-CoA(4-) | C25H38N7O17P3S


  • Molecular FormulaC25H38N7O17P3S
  • Average mass833.594 Da
  • Monoisotopic mass833.127991 Da
  • ChemSpider ID26330744
  • Charge - Charge

    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-[(1-oxobutyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)
butanoyl-coenzyme A(4-)
Butyryl-coenzyme A
butyryl-coenzyme A tetraanion
butyryl-coenzyme A(4-)

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

CHEBI:57371 [DBID]
  • Miscellaneous
    • Chemical Class:

      An acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:57371

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.83
ACD/LogD (pH 5.5): -9.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Surface Tension:
Molar Volume:

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