2-((3,6,7-Trihydroxy-24-oxocholan-24-yl)amino)ethane-1-sulfonic acid
Grundinformationen
- Standard-SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C- InChIKey
XSOLDPYUICCHJX-UHFFFAOYSA-N- Summenformel
- C26H45NO7S
- Durchschnittliche Molmasse
- 515,7 g/mol
- Monoisotopische Masse
- 515,29167395
Überblick
2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid is a bile acid taurine conjugate.
Namen und Bezeichner
- Bevorzugter Name
- 2-((3,6,7-Trihydroxy-24-oxocholan-24-yl)amino)ethane-1-sulfonic acid
- IUPAC
- 2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid
Namen und Synonyme
DTXSID508652472-((3,6,7-Trihydroxy-24-oxocholan-24-yl)amino)ethane-1-sulfonic acid2-[(3,6,7-Trihydroxy-24-oxocholan-24-yl)amino]ethane-1-sulfonic acidRefChem:1060502DTXCID80813675Tauro-b-muricholic Acid Sodium SaltST 24:1;O4;T2-[[(3a,5ss,6ss,7ss)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic Acid; N-(3a,6ss,7ss-Trihydroxy-5ss-cholan-24-oyl)-taurine; Tauro-ss-muricholate;CHEBI:182730HBA74707PD0570762-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid
Weitere Namen anzeigen
2-[4-(3,6,7-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)pentanoylamino]ethanesulonic acid
Datenbank-Bezeichner
- PubChem CID
- 13955653
- DTXSID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 153 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 891
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