ChemSpider 2D Image | trans,trans-2,4-hexadienoyl-CoA | C27H42N7O17P3S

trans,trans-2,4-hexadienoyl-CoA

  • Molecular FormulaC27H42N7O17P3S
  • Average mass861.645 Da
  • Monoisotopic mass861.157043 Da
  • ChemSpider ID3571885

  • 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,4E)-2,4-Hexadiènethioate de S-{(3S,5R,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-tri ;oxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(R)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,4E)-1-oxo-2,4-hexadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihy drogen phosphate) [ACD/Index Name]
S-{(3S,5R,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-3λ5,5lamb da5-diphosphaheptadecan-17-yl} (2E,4E)-2,4-hexadienethioate [ACD/IUPAC Name]
S-{(3S,5R,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-3λ5,5lamb da5-diphosphaheptadecan-17-yl}-(2E,4E)-2,4-hexadienthioat [German] [ACD/IUPAC Name]
trans,trans-2,4-hexadienoyl-CoA
(2E,4E)-hexadienoyl-CoA
(2E,4E)-hexadienoyl-coenzyme A
(E,E)-2,4-hexadienoyl-CoA
(E,E)-2,4-hexadienoyl-coenzyme A
2trans,4trans-hexadienoyl-CoA
More...
  • Miscellaneous

    • Chemical Class:

      A <stereo>trans</stereo>,<stereo>trans</stereo>-2,3,4,5-tetradehydroacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of <stereo>trans</stereo> ,<stereo>trans</stereo>-2,4-hexadienoic acid. ChEBI CHEBI:85439
      A trans,trans-2,3,4,5-tetradehydroacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans,trans-2,4-hexadienoic acid. ChEBI CHEBI:85439

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 186.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -9.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 87.1±7.0 dyne/cm
Molar Volume: 489.4±7.0 cm3

Click to predict properties on the Chemicalize site


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