3,7,12-Trihydroxycholest-24-enoic acid
Grundinformationen
- CAS
85552-38-1- Standard-SMILES
C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O- InChIKey
VXQOOUCCLSSSSV-JUXNRBFSSA-N- Summenformel
- C27H44O5
- Durchschnittliche Molmasse
- 448,6 g/mol
Überblick
3alpha,7alpha,12alpha-Trihydroxy-5beta-24E-cholesten-26-oic acid is a bile acid.
Namen und Bezeichner
- Bevorzugter Name
- 3,7,12-Trihydroxycholest-24-enoic acid
- IUPAC
- (E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
- Englischer Name
- (3α,5β,7α,12α,24E)-3,7,12-Trihydroxy-cholest-24-en-26-oic Acid
- Summenformel
- C27H44O5
- Molmasse
- 448.64
Namen und Synonyme
24-OH-THCA5226-26-63,7,12-Trihydroxycholest-24-enoic acid3,7,12-Trihydroxy-5beta-cholest-24-en-26-oic acidRefChem:9107623 alpha,7 alpha,12 alpha-trihydroxycholest-24-enoic acid3alpha,7alpha,12alpha-Trihydroxy-5beta-24E-cholesten-26-oic acid(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid3alpha,7alpha,12alpha-Trihydroxycholest-24-enoic acidCholest-24-en-26-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-LMST04030064CHEBI:186850
Weitere Namen anzeigen
(3α,5β,7α,12α,24E)-3,7,12-Trihydroxy-cholest-24-en-26-oic Acid(3a,5b,7a,12a,24E)-3,7,12-Trihydroxy-cholest-24-en-26-oic AcidCholest-24-en-26-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α,24E)- (9CI)
(24e)-3a,7a,12a-trihydroxy-5b-cholest-24-en-27-oic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,9
- Polarare Oberfläche (TPSA)
- 98 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 748
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
Physikochemische Eigenschaften
- Schmelzpunkt
- 126 · 126-132oC
- Siedepunkt
- 616.6 · 616.6±55.0 °C(Predicted)
- Dichte
- 1.156 · 1.156±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 5.01 · 5.01±0.19(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White
Chemie und Industrie
Anwendungen
Verwenden(3α,5β,7α,12α,24E)-3,7,12-Trihydroxy-cholest-24-en-26-oic Acid is an intermediate in the synthesis of (25R)-3β,7α,12α-Trihydroxy-5-cholestenoic Acid (T795130), which is an oxysterol, an oxidized derivatives of cholesterol (C432501), which may be important in many biological processes, including cholesterol homeostasis, atherosclerosis, sphingolipid metabolism, platelet aggregation, apoptosis, and protein prenylation,[1] though their roles are poorly understood.
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