HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)tyrosine
Ochratoxin TA · L-Tyrosine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]- · (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoicacid
Identifiers & Physical Properties
| CAS No. | 53011-67-9 |
|---|---|
| Molecular formula | C20H18ClNO7 |
| Average molar mass | 419.8 g/mol |
| Monoisotopic mass | 419.0771796 g/mol |
| SMILES | CC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(O)c2C(=O)O1 |
| InChIKey | NMPHXGOYUUBGIK-POGJTHQKSA-N |
| PubChem CID | 3036282 |
| DTXSID | DTXSID60967504 |
Chemical & Physical Properties
| XLogP | 4.4 |
|---|---|
| Topological polar surface area | 133 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 5 |
| Heavy atoms | 29 |
| Formal charge | 0 |
| Complexity | 636 |
| Boiling point | 687.2±55.0 °C(Predicted) |
| Density | 1.490±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 3.01±0.10(Predicted) |
Applications & Uses
Description
Ochratoxin TA, a mycotoxin produced by several Aspergillus and Penicillium species, is a worldwide contaminant of food and feedstuffs. It is nephrotoxic, immunosuppressive and carcinogenic in several animal species. Biotransformation reactions have been implicated in the tumorigenicity of ochratoxin TA.