Cholic Acid Acyl Glucuronide
Grundinformationen
- CAS
208038-30-6- 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]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
AIUGVBWFKAVAIZ-SXYQVCRBSA-N- Summenformel
- C30H48O11
- Durchschnittliche Molmasse
- 584,7 g/mol
- Monoisotopische Masse
- 584,31966234
Überblick
Cholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic 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 cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).
Namen und Bezeichner
- Bevorzugter Name
- Cholic Acid Acyl Glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(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]pentanoyl]oxyoxane-2-carboxylic acid
- Englischer Name
- Cholic Acid Acyl Glucuronide
- Summenformel
- C30H48O11
- Molmasse
- 584.7
Namen und Synonyme
Cholic Acid Acyl Glucuronide208038-30-61-O-(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronic acid(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylic Acid; ss-D-Glucopyranuronic Acid, 1-[(3a,5ss,7a,12a)-3,7,12-Trihydroxycholan-24-oate;cholic acid 24-glucuronideCA-24Gcholic acid 24-beta-glucuronideCHEBI:137791DTXSID501139168cholic acid 24-beta-D-glucuronidecholic acid 24-O-(beta-D-glucuronide)1-O-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-beta-D-glucopyranuronic acid
Weitere Namen anzeigen
β-D-Glucopyranuronic acid, 1-[(3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oate]
I(2)-D-Glucopyranuronic acid, 1-[(3I+/-,5I(2),7I+/-,12I+/-)-3,7,12-trihydroxycholan-24-oate]
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 194 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 41
- Formalladung
- 0
- Komplexität
- 991
Physikochemische Eigenschaften
- Siedepunkt
- 758.8 · 758.8±60.0 °C(Predicted)
- Dichte
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- Löslichkeit
- Methanol (Slightly), Water (Slightly)
- pka
- 2.68 · 2.68±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Stabilität
- Hygroscopic
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