ChemSpider 2D Image | trans-2-icosenoyl-CoA | C41H72N7O17P3S

trans-2-icosenoyl-CoA

  • Molecular FormulaC41H72N7O17P3S
  • Average mass1060.033 Da
  • Monoisotopic mass1059.391846 Da
  • ChemSpider ID29368479

  • 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

(2E)-2-Icosènethioate de S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-dia ;za-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-eicosen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te) [ACD/Index Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl} (2E)-2-icosenethioate [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl}-(2E)-2-icosenthioat [German] [ACD/IUPAC Name]
trans-2-icosenoyl-CoA
(E)-2-eicosenoyl-CoA
(E)-2-eicosenoyl-coenzyme A
(E)-2-icosenoyl-CoA
(E)-2-icosenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-icos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
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  • Miscellaneous

    • Chemical Class:

      A 2,3-<stereo>trans</stereo>-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of <stereo>trans</stereo>-2-icosenoic acid. ChEBI CHEBI:75061
      A 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. ChEBI CHEBI:75061

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 250.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 5.49
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 99.3±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 713.3±7.0 cm3

Click to predict properties on the Chemicalize site


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