Lithocholic Acid 24-Ac-O-beta-D-Glucuronide
Grundinformationen
- CAS
142780-61-8- Standard-SMILES
C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YRGNGOBHHWKRFH-VYACWCJYSA-N- Summenformel
- C30H48O9
- Durchschnittliche Molmasse
- 552,7 g/mol
Überblick
Lithocholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It is functionally related to a lithocholic acid. It is a conjugate acid of a lithocholic acid 24-O-(beta-D-glucuronide)(1-).
Namen und Bezeichner
- Bevorzugter Name
- Lithocholic Acid 24-Ac-O-beta-D-Glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylic acid
- Englischer Name
- Lithocholic Acid 24-Ac-O-β-D-Glucuronide
- Summenformel
- C30H48O9
- Molmasse
- 552.7
Namen und Synonyme
142780-61-8CHEMBL3764957Lithocholic Acid 24-Ac-O-beta-D-GlucuronideLithocholic Acid 24-Ac-O-?-D-GlucuronideLithocholic acid 24-glucuronideLCA-24GCHEBI:137807lithocholic acid 24-glucuronic acidBDBM50139647lithocholic acid 24-beta-glucuronidelithocholic acid 24-beta-D-glucuronidelithocholic acid 24-O-(beta-D-glucuronide)
Weitere Namen anzeigen
Lithocholic Acid 24-Ac-O-β-D-Glucuronideβ-D-Glucopyranuronic acid, 1-[(3α,5β)-3-hydroxycholan-24-oate]
1-O-(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronic acid1-O-[(3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl]-beta-D-glucopyranuronic acid
Datenbank-Bezeichner
- CAS
142780-61-8- ChEMBL
CHEMBL3764957
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,7
- Polarare Oberfläche (TPSA)
- 154 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 39
- Formalladung
- 0
- Komplexität
- 926
Physikochemische Eigenschaften
- Siedepunkt
- 692.7 · 692.7±55.0 °C(Predicted)
- Dichte
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 2.68 · 2.68±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
Chemie und Industrie
Anwendungen
VerwendenLithocholic Acid 24-Ac-O-β-D-Glucuronide is an impurity of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator. Found in ox bile, human bile, rabbit bile, and in ox and pig gallstones.
Anbieter4 Anbieter
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
BOC Sciences16314854226 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
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