HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 92153Erstellt: 27. Oktober 2026
S-Acetoacetylcoenzym A
Acetoacetyl-CoA · S-acetoacetylcoenzyme A · Acetoacetyl coenzymeA[A1625] · Coenzyme A S-(3-oxobutanoate) · Coenzyme A Impurity 2 （S-Acetoacetate Coenzyme A)(Acetoacetyl-CoA) · 5'-O-[[[(5,9-Diaza-3-hydroxy-2,2-dimethyl-4,8,13,15-tetraoxo-12-thiahexadecan)-1-yl]phosphono]phosphono]adenosine-3'-phosphoric acid · [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-[2-(3-oxobutanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]propoxy]-phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
https://huagongshe.com/de/chemical/92153
Identifikatoren & physikalische Daten
| CAS No. | 1420-36-6 |
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| Summenformel | C25H40N7O18P3S |
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| Durchschnittliche Molmasse | 851,6 g/mol |
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| Monoisotopische Masse | 851,13633833 g/mol |
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| SMILES | CC(=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 |
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| InChIKey | OJFDKHTZOUZBOS-CITAKDKDSA-N |
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| PubChem CID | 92153 |
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| ChEBI | CHEBI:15345 |
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| EC No. | 215-815-9 |
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| DTXSID | DTXSID30931292 |
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| Lokaler Name | S-Acetoacetylcoenzym A |
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Chemische & physikalische Eigenschaften
| XLogP | -5,8 |
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| Polarare Oberfläche (TPSA) | 406 |
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| H-Brücken-Donoren | 9 |
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| H-Brücken-Akzeptoren | 23 |
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| Frei drehbare Bindungen | 22 |
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| Schwere Atome | 54 |
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| Formalladung | 0 |
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| Komplexität | 1.490 |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705] |
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| Physical Description | Solid |
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| Collision Cross Section | 247.8 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
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| Dichte | 1.87±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | -20°C |
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| Löslichkeit | Methanol (Slightly, Heated, Sonicated), WaterH2O: soluble~-50g/L |
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| pKa (Säurekonstante) | 1.16±0.50(Predicted) |
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| Aggregatzustand | Solid |
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| Farbe | White to Off-White |
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| Biologische Quelle | synthetic (Organic) |
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| InChIKey | OJFDKHTZOUZBOS-CITAKDKDSA-N |
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| SMILES | [Na+].[Na+].[Na+].CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23 |
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Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
Acetoacetyl coenzyme A (Acetoacetyl-CoA) may be used as a substrate for a number of enzymes including; acetoacetyl-CoA thiolase (EC 2.3.1) which produces acetyl-CoA in reverse condensation reaction and (3-Hydroxy-3-methylglutaryl coenzyme A (CoA) synthase (HMGCS)) which produces 3-hydroxy-3-methylglutaryl (HMG)-CoA in the mevalonate pathway leading to terpenoid biosynthesis. Acetoacetyl-CoA is also a precursor of poly-beta-hydroxybutyrate polymers in microorganisms.