2-[4-(3,12-dihydroxy-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]acetic acid
Grundinformationen
- Standard-SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C- InChIKey
WVULKSPCQVQLCU-UHFFFAOYSA-N- Summenformel
- C26H43NO5
- Durchschnittliche Molmasse
- 449,6 g/mol
- Monoisotopische Masse
- 449,31412348
Überblick
2-[[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]acetic acid is a bile acid glycine conjugate.
Namen und Bezeichner
- Bevorzugter Name
- 2-[4-(3,12-dihydroxy-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]acetic acid
- IUPAC
- 2-[4-(3,12-dihydroxy-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]acetic acid
Namen und Synonyme
n-(3,12-dihydroxy-24-oxocholan-24-yl)glycine2-[4-(3,12-dihydroxy-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]acetic acid2-[[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]acetic acidCHEBI:91852DTXSID80861898WVULKSPCQVQLCU-UHFFFAOYSA-NHSCI1_000379AKOS024288496LS-15161BRD-A73859745-236-01-8Q271636483alpha,12alpha-Dihydroxy-5beta-cholanoic acid N-(carboxymethyl)amide
Datenbank-Bezeichner
- PubChem CID
- 3493
- DTXSID
DTXSID80861898- ChEBI
CHEBI:91852
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 107 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 727
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