Grundinformationen
- CAS
604-33-1- Standard-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- Summenformel
- C45H76O2
- Durchschnittliche Molmasse
- 649,1 g/mol
- Monoisotopische Masse
- 648,58453166
Überblick
Cholesteryl linoleate is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has a role as a mouse metabolite and a human metabolite. It is a CE(18:2) and a cholesteryl octadeca-9,12-dienoate. It is functionally related to a linoleic acid.
Namen und Bezeichner
- Bevorzugter Name
- Cholesteryl Linoleate
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
- Lokaler Name
- Cholest-5-en-3β-yl-(Z,Z)-octadeca-9,12-dienoat
- Englischer Name
- Cholesteryl linoleate
- Summenformel
- C45H76O2
- Molmasse
- 649.09
Namen und Synonyme
Cholesteryl linoleateCholesterol Linoleate604-33-1Cholesterol, linoleate18:2 Cholesteryl esterCE(18:2)CE(18:2(9Z,12Z))Cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate75427237HI(Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoateCHEBI:41509cholest-5-en-3beta-yl (9Z,12Z-octadecadienoate)
Weitere Namen anzeigen
SKL147Cholesteryl linoleic acidCholesterol Linoleate >linoleicacid,cholesterylesterCholesteryl octadecadienoate5-Cholesten-3β-ol 3-linoleateLINOLEIC ACID CHOLESTEROL ESTER
(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoateNSC-18183[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) (9Z,12Z)-octadeca-9,12-dienoateRefChem:125710cholesteryl trans-9-trans-12-octadecadienoate(17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) (9Z,12E)-octadeca-9,12-dienoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 15,9
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 21
- Schwere Atome
- 47
- Formalladung
- 0
- Komplexität
- 1.020
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Lipids
Lipids -> Unambiguous Lipids
Lipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Steryl esters [ST0102]
Collision Cross Section
290.8 Ų [M+NH4]+ [CCS Type: DT; Buffer gas: N2; Sample Type: Human plasma; Dataset: Unambiguous Lipids]
283.54 Ų [M+NH4]+ [CCS Type: TIMS; Method: single field calibrated]
290.6 Ų [M+NH4]+ [CCS Type: TIMS; Method: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 41 · 41-42.5 °C
- Siedepunkt
- 677.3 · 677.3±44.0 °C(Predicted)
- Dichte
- 0.96 · 0.96±0.1 g/cm3(Predicted)
- Brechungsindex
- 20 · 〔α〕D20 -24° 14)
- Flammpunkt
- 113 °C · 113 °C
- storage temp.
- -20 °C · -20°C
- Löslichkeit
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Gefahrenhinweise
Regulatory InformationCholest-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
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationCholest-5-en-3-ol (3.beta.)-, 3-[(9Z,12Z)-9,12-octadecadienoate]: INACTIVE
Anwendungen
VerwendenCholesteryl 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.
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