CE(17:0)
Grundinformationen
- CAS
24365-37-5- Standard-SMILES
CCCCCCCCCCCCCCCCC(=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
PPQNZVDOBYGOLY-BFGJSWSOSA-N- Summenformel
- C44H78O2
- Durchschnittliche Molmasse
- 639,1 g/mol
- Monoisotopische Masse
- 638,60018173
Überblick
Cholesteryl heptadecanoate is a cholesterol ester obtained by the formal condensation of cholesterol with margaric acid. It has a role as a mouse metabolite. It is functionally related to a heptadecanoic acid.
Namen und Bezeichner
- Bevorzugter Name
- CE(17:0)
- 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] heptadecanoate
- Englischer Name
- Cholesteryl heptadecanoate
- Summenformel
- C44H78O2
- Molmasse
- 639.09
Namen und Synonyme
cholest-5-en-3beta-yl heptadecanoateCE(17:0)RefChem:1081304CHOLESTERYL HEPTADECANOATECholesterol margarate24365-37-5MFCD0005643817:0 Cholesteryl ester[(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] heptadecanoate(3beta)-cholest-5-en-3-yl heptadecanoate(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptadecanoateC44H78O2
Weitere Namen anzeigen
Cholesterol Margarate >Cholesterol HeptadecanoateCHOLESTEROL N-HEPTADECANOATE3β-heptadecanoylcholest-5-eneMargaric acid cholesteryl esterMARGARIC ACID CHOLESTEROL ESTERCholest-5-en-3β-ol heptadecanoate5-Cholesten-3β-ol 3-heptadecanoate
CE 17:017:0 Cholesterol esterCholesterol Heptadecanoateorb1693491SCHEMBL1367882CHEBI:84326DTXSID30555538LMST01020026
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 17
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 22
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 919
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Steryl esters [ST0102]
Physikochemische Eigenschaften
- Schmelzpunkt
- 79 °C · 79 °C
- Siedepunkt
- 661.7 · 661.7±34.0 °C(Predicted)
- Dichte
- 0.95 · 0.95±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 50 mg/ml; · DMF: >50 mg/ml; DMSO: >50 mg/ml; Ethanol: >50 mg/ml; Ethanol:PBS (pH 7.2) (1:10): <10μg/ml
- Aggregatzustand
- A crystalline solid
- Farbe
- White to off-white
- InChIKey
- PPQNZVDOBYGOLY-BFGJSWSOSA-N
- SMILES
- O([C@H]1CC[C@@]2([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC=C2C1)C)C(=O)CCCCCCCCCCCCCCCC
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Carc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
BeschreibungCholesteryl heptadecanoate is a cholesterol ester (CE) formed by the condensation of cholesterol with heptadecanoic acid, a C-17 saturated fatty acid that does not occur in any natural animal or vegetable fat at high concentrations. As such, it is commonly used as an internal standard for the quantification of cholesterol esters by GC- or LC-mass spectrometry. CEs are major constituents of lipoprotein particles carried in blood and accumulate in the fatty acid lesions of atherosclerotic plaques. CEs of various fatty acids are major constituents of murine and human adrenal glands.
VerwendenCholesteryl Heptadecanoate is a useful biochemical for proteomics research.
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