ChemSpider 2D Image | 3-oxooleoyl-CoA | C39H66N7O18P3S

3-oxooleoyl-CoA

  • Molecular FormulaC39H66N7O18P3S
  • Average mass1045.964 Da
  • Monoisotopic mass1045.339844 Da
  • ChemSpider ID58145673

  • 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

(9Z)-3-Oxo-9-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-trioxa- ;11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
3-oxooleoyl-CoA
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(9Z)-1,3-dioxo-9-octadecen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen p hosphate) [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} (9Z)-3-oxo-9-octadecenethioate (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}-(9Z)-3-oxo-9-octadecenthioat (non-preferred name) [German] [ACD/IUPAC Name]
(9Z)-3-oxooctadecenoyl-CoA
(9Z)-3-oxooctadecenoyl-coenzyme A
3-oxo-9Z-octadecenoyl-CoA
3-oxooleoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z)-3-oxooctadecan-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • 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 3-oxooleic acid. ChEBI CHEBI:88007

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): -4.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.68
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


Advertisement