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Cholest-5-en-3β-yl-(Z,Z)-octadeca-9,12-dienoat
SKL147 · CE(18:2(9Z,12Z)) · CHOLESTEROL LINOLEATE · CHOLESTERYL LINOLEATE · Cholesteryl linoleic acid · Cholesterol Linoleate >linoleicacid,cholesterylester · Cholesteryl octadecadienoate · 5-Cholesten-3β-ol 3-linoleate
Identifikatoren & physikalische Daten
| CAS No. | 604-33-1 |
|---|---|
| Summenformel | C45H76O2 |
| Durchschnittliche Molmasse | 649,1 g/mol |
| Monoisotopische Masse | 648,58453166 g/mol |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 |
| InChIKey | NAACPBBQTFFYQB-LJAITQKLSA-N |
| PubChem CID | 5287939 |
| ChEBI | CHEBI:41509 |
| EC No. | 210-065-9 |
| Lokaler Name | Cholest-5-en-3β-yl-(Z,Z)-octadeca-9,12-dienoat |
Chemische & physikalische Eigenschaften
| XLogP | 15,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 21 |
| Schwere Atome | 47 |
| Formalladung | 0 |
| Komplexität | 1.020 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Lipids -> Unambiguous LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Steryl esters [ST0102] |
| Collision Cross Section | 290.8 Ų [M+NH4]+ [CCS Type: DTBuffer gas: N2Sample Type: Human plasmaDataset: Unambiguous Lipids]283.54 Ų [M+NH4]+ [CCS Type: TIMSMethod: single field calibrated]290.6 Ų [M+NH4]+ [CCS Type: TIMSMethod: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)] |
| Schmelzpunkt | 41-42.5 °C |
| Siedepunkt | 677.3±44.0 °C(Predicted) |
| Dichte | 0.96±0.1 g/cm3(Predicted) |
| Brechungsindex | 〔α〕D20 -24° 14) |
| Flammpunkt | 113 °C |
| Lagerbedingungen | -20°C |
| Löslichkeit | Chloroform: 10 mg/ml |
| Aggregatzustand | A waxy crystal |
| Farbe | White to off-white |
| Biologische Quelle | synthetic (organic) |
| InChIKey | NAACPBBQTFFYQB-LJAITQKLSA-N |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C |
| LogP (Verteilungskoeffizient) | 18.170 (est) |
| CAS Datenbank | 604-33-1(CAS DataBase Reference) |
| EPA chemische Informationen | Cholest-5-en-3-ol (3.beta.)-, (9Z,12Z)-9,12-octadecadienoate (604-33-1) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Cholest-5-en-3-ol (3.beta.)-, (9Z,12Z)-9,12-octadecadienoate: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Cholesteryl linoleate was cosonicated with cholesterol to prepare dispersions were prepared to study the cholesterol to phospholipid ratio in red blood cell membrane. It was used as HPLC standard in the analysis of rat liver lipoproteins.