ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphi nyl]-, 3'-(dihydrogen phosphate), ion(4-) | C31H40N7O19P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphi nyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC31H40N7O19P3S
  • Average mass939.673 Da
  • Monoisotopic mass939.133423 Da
  • ChemSpider ID58145554

  • 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-4-[[3-[[2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphi nyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl-CoA
(E)-feruloyl-CoA
(E)-feruloyl-CoA(4-)
(E)-feruloyl-coenzyme A(4-)
trans-feruloyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
4-hydroxy-3-methoxycinnamoyl-CoA
4-hydroxy-3-methoxycinnamoyl-CoA(4-)
feruloyl-CoA
More...
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-trans-feruloyl-CoA. Major structure at pH 7.3. ChEBI CHEBI:87305
      An acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. ChEBI CHEBI:57276

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: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -9.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 459 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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