ChemSpider 2D Image | (5Z)-3-oxotetradecenoyl-CoA | C35H58N7O18P3S

(5Z)-3-oxotetradecenoyl-CoA

  • Molecular FormulaC35H58N7O18P3S
  • Average mass989.857 Da
  • Monoisotopic mass989.277161 Da
  • ChemSpider ID58145683

  • 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

(5Z)-3-Oxo-5-tétradécènethioate 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-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
(5Z)-3-oxotetradecenoyl-CoA
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(5Z)-1,3-dioxo-5-tetradecen-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} (5Z)-3-oxo-5-tetradecenethioate (non-preferred name) [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}-(5Z)-3-oxo-5-tetradecenthioat (non-preferred name) [German] [ACD/IUPAC Name]
(5Z)-3-ketotetradecenoyl-CoA
(5Z)-3-ketotetradecenoyl-coenzyme A
(5Z)-3-oxotetradecenoyl-coenzyme A
3-oxo-5Z-tetradecenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(5Z)-3-oxotetradec-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
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  • Miscellaneous

    • Chemical Class:

      A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5<stereo>Z</stereo>)-3-oxotetradecenoic acid. ChEBI CHEBI:88080
      A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-3-oxotetradecenoic acid. ChEBI CHEBI:88080

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 223.7±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -6.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 88.7±0.5 10-24cm3
Surface Tension: 75.2±7.0 dyne/cm
Molar Volume: 614.6±7.0 cm3

Click to predict properties on the Chemicalize site


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