ChemSpider 2D Image | (11Z)-3-oxooctadecenoyl-CoA | C39H66N7O18P3S

(11Z)-3-oxooctadecenoyl-CoA

  • Molecular FormulaC39H66N7O18P3S
  • Average mass1045.964 Da
  • Monoisotopic mass1045.339844 Da
  • ChemSpider ID30786102

  • 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

(11Z)-3-Oxo-11-octadécènethioate 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-triox ;a-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
(11Z)-3-oxooctadecenoyl-CoA
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(11Z)-1,3-dioxo-11-octadecen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [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} (11Z)-3-oxo-11-octadecenethioate [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}-(11Z)-3-oxo-11-octadecenthioat [German] [ACD/IUPAC Name]
(11Z)-3-ketooctadecenoyl-CoA
(11Z)-3-ketooctadecenoyl-coenzyme A
(11Z)-3-oxooctadecenoyl-coenzyme A
3-keto-(11Z)-octadecenoyl-CoA
3-keto-(11Z)-octadecenoyl-coenzyme A
More...
  • Miscellaneous

    • Chemical Class:

      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11<stereo>Z</stereo>)-3-oxooctadecenoic acid. ChEBI CHEBI:76896
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxooctadecenoic acid. ChEBI CHEBI:76896

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: 1.632
Molar Refractivity: 242.2±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 2.79
ACD/LogD (pH 5.5): -4.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 96.0±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 678.5±7.0 cm3

Click to predict properties on the Chemicalize site


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