ChemSpider 2D Image | 3,8-dioxooct-5-enoyl-CoA(4-) | C29H40N7O19P3S

3,8-dioxooct-5-enoyl-CoA(4-)

  • Molecular FormulaC29H40N7O19P3S
  • Average mass915.652 Da
  • Monoisotopic mass915.133423 Da
  • ChemSpider ID27471295

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,8-dioxooct-5-enoyl-CoA(4-)
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(5E)-1,3,8-trioxo-5-octen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen ph osphate), ion(4-) [ACD/Index Name]
3,8-dioxooct-5-enoyl-CoA tetraanion
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde tetraanion
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde(4-)

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

CHEBI:63257 [DBID]
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. ChEBI CHEBI:63257

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: 26
#H bond donors: 10
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -3.52
ACD/LogD (pH 5.5): -10.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 464 Å2
Polarizability:
Surface Tension:
Molar Volume:

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