ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(Z)-tetradec-3-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate | C35H56N7O17P3S

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(Z)-tetradec-3-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate

  • Molecular FormulaC35H56N7O17P3S
  • Average mass971.844 Da
  • Monoisotopic mass971.268799 Da
  • ChemSpider ID26332458

  • 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-tetradecen-1-yl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
(3Z)-tetradecenoyl-CoA
(Z)-tetradec-3-enoyl-CoA
(Z)-tetradec-3-enoyl-CoA tetraanion
(Z)-tetradec-3-enoyl-CoA(4-)
cis-tetradec-3-enoyl-CoA
cis-tetradec-3-enoyl-CoA tetraanion
cis-tetradec-3-enoyl-CoA(4-)
n-C14:1CoA
tetradecenoyl-CoA
  • Miscellaneous

    • Chemical Class:

      A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. ChEBI CHEBI:61968

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: 31
#Rule of 5 Violations: 3
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -4.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.57
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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