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Search term: OMKFKBGZHNJNEX-PQBHNYBOSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3' -(dihydrogen phosphate), ion(4-) | C39H60N7O17P3S

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3' -(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC39H60N7O17P3S
  • Average mass1023.919 Da
  • Monoisotopic mass1023.300110 Da
  • ChemSpider ID29368154

  • 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-[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3' -(dihydrogen phosphate), ion(4-) [ACD/Index Name]
&α
(9Z,12Z,15Z)-Octadecatrienoyl-CoA
(9Z,12Z,15Z)-octadecatrienoyl-CoA(4-)
(9Z,12Z,15Z)-octadecatrienoyl-coenzyme A(4-)
(ω-3)-linolenoyl-CoA(4-)
18:3&δ;<sup&gt;9,12,15</sup&gt;
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
9cis,12cis,15cis-octadecatrienoyl-CoA(4-)
-linolenoyl-CoA
More...
  • Miscellaneous

    • Chemical Class:

      An octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. ChEBI CHEBI:74034

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: 33
#Rule of 5 Violations: 3
ACD/LogP: 2.89
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.96
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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