CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Collision Cross Section | 247.8 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
COMPUTED DESCRIPTORS
| Molecular Weight | 851.6 g/mol |
|---|---|
| XLogP3 | -5.8 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 23 |
| Rotatable Bond Count | 22 |
| Exact Mass | 851.13633962 g/mol |
| Monoisotopic Mass | 851.13633962 g/mol |
| Topological Polar Surface Area | 406 Ų |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Complexity | 1490 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Acetoacetyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a butyryl-CoA and an acetoacetic acid. It is a conjugate acid of an acetoacetyl-CoA(4-).