Glycoursodeoxycholic acid 3-sulfate
Grundinformationen
- CAS
133429-88-6- Standard-SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
DKXXSIJHWWVNMO-XROMFQGDSA-N- Summenformel
- C26H43NO8S
- Durchschnittliche Molmasse
- 529,7 g/mol
- Monoisotopische Masse
- 529,2709385
Überblick
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine is a bile acid glycine conjugate. It is a conjugate acid of a glycoursodeoxycholate 3-sulfate(2-).
Namen und Bezeichner
- Bevorzugter Name
- Glycoursodeoxycholic acid 3-sulfate
- IUPAC
- 2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
- Englischer Name
- N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-glycine
- Summenformel
- C26H43NO8S
- Molmasse
- 529.69
Namen und Synonyme
Glycoursodeoxycholic acid 3-sulfate133429-88-6BNQ32TAH7KHMDB02409DTXSID601292422N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-GlycineN-((3alpha,5beta,7beta)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)-glycineN-((3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl)-GlycineN-[(3alpha,5beta,7beta)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-GlycineRefChem:1086089DTXCID601722994N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
Weitere Namen anzeigen
Glycine, N-[(3α,5β,7β)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-
Glycoursodeoxycholic acid 3-sulphate((4R)-4-((1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-Hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanamido)acetic acid2-(((4R)-4-((3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-Hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoyl)amino)acetic acid2-((4R)-4-((1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-Hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanamido)acetic acid2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acidUNII-BNQ32TAH7KSCHEMBL232878CHEBI:89129
Datenbank-Bezeichner
- CAS
133429-88-6- PubChem CID
- 21116917
- DTXSID
DTXSID601292422- ChEBI
CHEBI:89129- UNII
- BNQ32TAH7K
- Nikkaji
- J91.791E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 159 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 950
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glycine conjugates [ST0503]
Physical DescriptionSolid
Physikochemische Eigenschaften
- Dichte
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- -3.48 · -3.48±0.18(Predicted)
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…