Dephospho-coa
Dephospho-CoA · 3'-dephospho-CoA · dephosphocoenzyme A · 3'-DEPHOSPHOCOENZYME A · 3'-O-dephosphono-coenzyme A · Coenzyme A, 3'-O-dephosphono- · 3'-DEPHOSPHOCOENZYME A FREE ACID · 3'-Dephosphocoenzyme A >=90% (HPLC)
Identifikatoren & physikalische Daten
| CAS No. | 3633-59-8 |
|---|---|
| Summenformel | C21H35N7O13P2S |
| Durchschnittliche Molmasse | 687,6 g/mol |
| Monoisotopische Masse | 687,14887844 g/mol |
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS |
| InChIKey | KDTSHFARGAKYJN-IBOSZNHHSA-N |
| PubChem CID | 444485 |
| ChEBI | CHEBI:15468 |
| DTXSID | DTXSID101355526 |
Chemische & physikalische Eigenschaften
| XLogP | -4,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 301 |
| H-Brücken-Donoren | 9 |
| H-Brücken-Akzeptoren | 18 |
| Frei drehbare Bindungen | 16 |
| Schwere Atome | 44 |
| Formalladung | 0 |
| Komplexität | 1.100 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705] |
| Physical Description | Solid |
| Collision Cross Section | 232.51 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Dichte | 1.85±0.1 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| Löslichkeit | Water: 50 mg/ml |
| Aggregatzustand | A crystalline solid |
| pKa (Säurekonstante) | 1.16±0.50(Predicted) |
| Farbe | White to off-white |
| InChIKey | KDTSHFARGAKYJN-UHFFFAOYSA-N |
| SMILES | CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
3''-Dephosphocoenzyme A is an intermediate in the biosynthesis of coenzyme A (CoA; Item Nos. 16147 | 21499 | 21722) from pantothenic acid (vitamin B5; ). It is phosphorylated by CoA synthase in humans to form CoA. 3''-Dephosphocoenzyme A can be used as a transcription initiator in the synthesis of CoA-RNA by in vitro transcription.
Verwenden
Dephosphocoenzyme A is the direct precursor of coenzyme A. It is used for the synthesis of coenzyme A by bifunctional CoA Synthase (CoASy, 4′-phosphopantetheine adenylyltransferase/dephospho-CoA kinase) which performs the transfer of the γ-phosphate of ATP to dephosphocoenzyme A.