ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(3Z)-1-oxo-3-dodecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te), ion(4-) | C33H52N7O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(3Z)-1-oxo-3-dodecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te), ion(4-)

  • Molecular FormulaC33H52N7O17P3S
  • Average mass943.791 Da
  • Monoisotopic mass943.237488 Da
  • ChemSpider ID26331231

  • 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-[[(3Z)-1-oxo-3-dodecen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te), ion(4-) [ACD/Index Name]
(3Z)-dodec-3-enoyl-CoA
(3Z)-Dodec-3-enoyl-CoA
(3Z)-Dodecenoyl-CoA
cis-3-dodecenoyl-CoA
12:1 cis-3
12:1(n-9)
3-cis-Dodecenoyl coenzyme A
3-cis-dodecenoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
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  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. ChEBI CHEBI:58543

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: 29
#Rule of 5 Violations: 3
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -5.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.77
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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