ChemSpider 2D Image | acetoacetyl-CoA | C25H40N7O18P3S


  • Molecular FormulaC25H40N7O18P3S
  • Average mass851.607 Da
  • Monoisotopic mass851.136353 Da
  • ChemSpider ID83198
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1420-36-6 [RN]
215-815-9 [EINECS]
3-Oxobutanethioate 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} [French] [ACD/IUPAC Name]
Acetoacetyl Coenzyme A
acetoacetyl-CoA [Wiki]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Coenzyme A S-Acetylacetate
Coenzyme A, S-acetoacetate
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} 3-oxobutanethioate [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}-3-oxobutanthioat [German] [ACD/IUPAC Name]

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

c0229 [DBID]
CHEBI:15345 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. ChEBI CHEBI:15345

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 177.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.13
ACD/LogD (pH 5.5): -10.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 96.2±7.0 dyne/cm
Molar Volume: 454.6±7.0 cm3

Click to predict properties on the Chemicalize site