acetyl CoA

Ligand id: 3038

Name: acetyl CoA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 24
Hydrogen bond donors 9
Rotatable bonds 22
Topological polar surface area 418.36
Molecular weight 809.13
XLogP -6.46
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] ethanethioate
Synonyms
acetyl coenzyme A
acetyl-CoA
acetylCoA
S-acetyl coenzyme A
Database Links
BRENDA Ligand 6194
CAS Registry No. 72-89-9
ChEBI CHEBI:15351
Human Metabolome Database HMDB01206
PubChem CID 444493
RCSB PDB Ligand ACO
Search Google for chemical match using the InChIKey ZSLZBFCDCINBPY-ZSJPKINUSA-N
Search Google for chemicals with the same backbone ZSLZBFCDCINBPY
Wikipedia Acetyl-CoA