ChemSpider 2D Image | hexacosanoyl-CoA | C47H86N7O17P3S

hexacosanoyl-CoA

  • Molecular FormulaC47H86N7O17P3S
  • Average mass1146.209 Da
  • Monoisotopic mass1145.501343 Da
  • ChemSpider ID23107092
  • 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-[(1-oxohexacosyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Hexacosanethioate 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-diaza-3 5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
hexacosanoyl-CoA
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} hexacosanethioate [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}-hexacosanthioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(hexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
C26:0-CoA
C26:0-coenzyme A
cerotoyl-CoA
cerotoyl-coenzyme A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:52966 [DBID]
  • Miscellaneous
    • Chemical Class:

      A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. ChEBI CHEBI:52966

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 278.2±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 110.3±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 809.3±7.0 cm3

Click to predict properties on the Chemicalize site






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