acetoacetyl CoA

Ligand id: 3039

Name: acetoacetyl CoA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 25
Hydrogen bond donors 9
Rotatable bonds 24
Topological polar surface area 435.43
Molecular weight 851.14
XLogP -6.42
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
IUPAC Name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
Synonyms
3-acetoacetyl-CoA
acetoacetyl coenzyme A
acetoacetyl-CoA
acetoacetyl-coenzyme a
Database Links
BRENDA Ligand 6121
CAS Registry No. 1420-36-6
ChEBI CHEBI:15345
DrugBank Ligand DB03059
Human Metabolome Database HMDB01484
PubChem CID 92153
RCSB PDB Ligand CAA
Search Google for chemical match using the InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-N
Search Google for chemicals with the same backbone OJFDKHTZOUZBOS
Wikipedia Acetoacetyl_CoA