HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
S-(Hydrogen-3-hydroxy-3-methylglutaryl)coenzym A
3-hydroxy-3-methylglutaryl-coenzyme A · 3-Hydroxy-3-methylglutaryl-CoA · Ketorolac Impurity 57 · 3-Hydroxy-3-methylglutaryl-CoA sodium salt · S-(hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A · Coenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate) · 5-[2-[3-[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]aminopropanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
Identifikatoren & physikalische Daten
| CAS No. | 1553-55-5 |
|---|---|
| Summenformel | C27H44N7O20P3S |
| Durchschnittliche Molmasse | 911,7 g/mol |
| Monoisotopische Masse | 911,1574677 g/mol |
| SMILES | CC(O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
| InChIKey | CABVTRNMFUVUDM-SJBCKIPMSA-N |
| PubChem CID | 91506 |
| ChEBI | CHEBI:11814 |
| DTXSID | DTXSID00935181 |
| Lokaler Name | S-(Hydrogen-3-hydroxy-3-methylglutaryl)coenzym A |
Chemische & physikalische Eigenschaften
| XLogP | -6,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 446 |
| H-Brücken-Donoren | 11 |
| H-Brücken-Akzeptoren | 25 |
| Frei drehbare Bindungen | 24 |
| Schwere Atome | 58 |
| Formalladung | 0 |
| Komplexität | 1.610 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705] |
| Dichte | 1.87±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 1.16±0.50(Predicted) |
Anwendungen & Verwendung
Verwenden
HMG-CoA is an intermediate in the mevalonate pathway.