HuagongsheHuagongshe Chemistry Print Report · For research reference only
Octanoylcarnitine
octanoylcarnitine · O-Octanoylcarnitine · Octanoyl-DL-carnitine · DL-Octanoyl carnitine · rac Octanoyl Carnitine · Carnitine Octanoyl Ester · 3-Carboxy-N,N,N-trimethyl-2-[(1-oxooctyl)oxy]-1-propanaminium Inner Salt
Identifiers & Physical Properties
| CAS No. | 3671-77-0 |
|---|---|
| Molecular formula | C15H29NO4 |
| Average molar mass | 287.39 g/mol |
| Monoisotopic mass | 287.20965841 g/mol |
| SMILES | CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
| InChIKey | CXTATJFJDMJMIY-UHFFFAOYSA-N |
| PubChem CID | 123701 |
| ChEMBL | CHEMBL1234930 |
| ChEBI | CHEBI:73039 |
| DTXSID | DTXSID201316442 |
Chemical & Physical Properties
| XLogP | 3.4 |
|---|---|
| Topological polar surface area | 66.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 11 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 291 |
| Lipids | Fatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl carnitines [FA0707] |
| Dissociation Constants | 3.6 |
| pKa (acidity coefficient) | 3.391±0.10(predicted) |
| FDA UNII | S1HB7P0O16 |
Applications & Uses
Uses
A metabolite of Carnitine