ChemSpider 2D Image | Stearoyl-CoA | C39H70N7O17P3S

Stearoyl-CoA

  • Molecular FormulaC39H70N7O17P3S
  • Average mass1033.996 Da
  • Monoisotopic mass1033.376221 Da
  • ChemSpider ID84957
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

206-648-2 [EINECS]
362-66-3 [RN]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctadecyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Octadécanethioate 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]
Octadecanoyl-CoA
Octadecanoyl-coenzyme A
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} octadecanethioate [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}-octadecanthioat [German] [ACD/IUPAC Name]
stearoyl coenzyme A
Stearoyl-CoA [Wiki]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OBC49BV194 [DBID]
CHEBI:15541 [DBID]
UNII:OBC49BV194 [DBID]
  • Miscellaneous
    • Chemical Class:

      A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid. ChEBI CHEBI:15541

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 241.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: 4.61
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 681.3±7.0 cm3

Click to predict properties on the Chemicalize site





Feedback Form