ChemSpider 2D Image | Adenosinato(4-), 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxy-1-oxooctyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosph ate), ion(4-) | C29H46N7O18P3S

Adenosinato(4-), 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxy-1-oxooctyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosph ate), ion(4-)

  • Molecular FormulaC29H46N7O18P3S
  • Average mass905.700 Da
  • Monoisotopic mass905.185486 Da
  • ChemSpider ID58145467

  • Charge - Charge

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

Adenosinato(4-), 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxy-1-oxooctyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosph ate), ion(4-) [ACD/Index Name]
3-hydroxycapryloyl-CoA(4-)
3-hydroxycapryloyl-coenzyme A(4-)
3-hydroxyoctanoyl-CoA
3-hydroxyoctanoyl-CoA(4-)
3-hydroxyoctanoyl-coenzyme A(4-)
  • Miscellaneous

    • Chemical Class:

      A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3. ChEBI CHEBI:86040

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: 11
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -8.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 450 Å2
Polarizability:
Surface Tension:
Molar Volume:

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