acetoacetyl CoA

Ligand id: 3039

Name: acetoacetyl CoA

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 24
Hydrogen bond donors 9
Rotatable bonds 24
Topological polar surface area 435.43
Molecular weight 851.14
XLogP -6.03
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

1. Andrew Skaff D, Miziorko HM. (2010)
A visible wavelength spectrophotometric assay suitable for high-throughput screening of 3-hydroxy-3-methylglutaryl-CoA synthase.
Anal. Biochem., 396 (1): 96-102. [PMID:19706283]
2. Haapalainen AM, Meriläinen G, Pirilä PL, Kondo N, Fukao T, Wierenga RK. (2007)
Crystallographic and kinetic studies of human mitochondrial acetoacetyl-CoA thiolase: the importance of potassium and chloride ions for its structure and function.
Biochemistry, 46 (14): 4305-21. [PMID:17371050]