HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxyochratoxin A
4-hydroxyochratoxin A · (4S)-4-Hydroxyochratoxin A · N-[[(3R)-1-Oxo-3α-methyl-5-chloro-4β,8-dihydroxyisochroman-7-yl]carbonyl]-L-phenylalanine · N-[[(3R,4S)-4-Hydroxy-5-chloro-3,4-dihydro-8-hydroxy-3α-methyl-1-oxo-1H-2-benzopyran]-7-ylcarbonyl]-L-Phe-OH · L-Phenylalanine, N-[[(3R,4R)-5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
Identifikatoren & physikalische Daten
| CAS No. | 35299-87-7 |
|---|---|
| Summenformel | C20H18ClNO7 |
| Durchschnittliche Molmasse | 419,8 g/mol |
| Monoisotopische Masse | 419,0771796 g/mol |
| SMILES | C[C@H]1OC(=O)c2c(O)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(Cl)c2[C@H]1O |
| InChIKey | BCZIFDALJWPHTK-YYFNMXAFSA-N |
| PubChem CID | 114713 |
| DTXSID | DTXSID60956731 |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 133 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 29 |
| Formalladung | 0 |
| Komplexität | 638 |
| Siedepunkt | 639.120±55.00 °C(Press: 760.00 Torr)(predicted) |
| Dichte | 1.498±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (Säurekonstante) | 3.285±0.10(predicted) |
Anwendungen & Verwendung
Verwenden
4(R)-Hydroxyochratoxin A is a renal carcinogen in rats. It has been found as a metabolite in humans as well. A genotoxic derivative metabolized by human and rat enzymes.