Natrium-N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]aminoacetat
Sodium glycodeoxycholate
Grundinformationen
- CAS
16409-34-0- Standard-SMILES
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]- InChIKey
VMSNAUAEKXEYGP-YEUHZSMFSA-M- Summenformel
- C26H42NNaO5
- Durchschnittliche Molmasse
- 471,6 g/mol
- Monoisotopische Masse
- 471,29606772
Überblick
Sodium glycodeoxycholate is a bile acid salt that is the sodium salt of glycodeoxycholic acid. It has a role as a human metabolite. It is a bile acid salt and an organic sodium salt. It contains a glycodeoxycholate.
Namen und Bezeichner
- Bevorzugter Name
- Sodium glycodeoxycholate
- IUPAC
- sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetate
- Lokaler Name
- Natrium-N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]aminoacetat
- Englischer Name
- Glycodeoxycholic acid sodium salt
- Summenformel
- C26H43NO5.Na
- Molmasse
- 472.61
Namen und Synonyme
Sodium glycodeoxycholate16409-34-0Glycodeoxycholic acid sodium saltSodium glycyldeoxycholateUNII-6W76V75MT16W76V75MT1EINECS 240-455-4Sodium N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)aminoacetateCHEBI:87819Glycodeoxycholic Acid, Sodium SaltJ286.892Jsodium N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycinate
Weitere Namen anzeigen
GDCAGlycodeoxycholic Acid, Sodiutcag7.1053GDCA, SODIUM SALTgustducin alpha-3Sodium glycydesoxycholateGlycodeoxycholate (Sodium)SodiumGlycodeoxycholate>
sodium [(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetateGlycine, N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)-, monosodium saltGLYCINE, N-(3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-, MONOSODIUM SALTGlycine, N-[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)N-((3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINOACETATEN-(2-OXO-2-(SODIOOXY)ETHYL)-3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANE-24-AMIDEN-(3.ALPHA.,12.ALPHA.-DIHYDROXY-24-OXO-5.BETA.-CHOLAN-24-YL)GLYCINE SODIUM SALTSodium N-[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]aminoacetate
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 110 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 733
Physikochemische Eigenschaften
- Schmelzpunkt
- 245 · 245-250 °C
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- 2 O: · H2O: 0.1 M at 20 °C, clear, colorless
- Aggregatzustand
- White solid
- pka
- 4.8 · 4.8
- Farbe
- White to Off-White
- Biologische Quelle
- goat
- Wasserlöslichkeit
- 10 mg/mL · water: 10mg/mL
- Stabilität
- Hygroscopic
- InChIKey
- VMSNAUAEKXEYGP-YEUHZSMFSA-M
- SMILES
- [C@@]12([H])CC[C@H]([C@H](C)CCC(=O)NCC([O-])=O)[C@@]1(C)[C@H](C[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])CC[C@@]21[H])O.[Na+] |&1:0,4,5,16,18,20,22,26,29,33,r|
- CAS Datenbank
- 16409 · 16409-34-0
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationGlycodeoxycholic acid sodium: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29221990
- RTECS-Nr.
- MB9670000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenSodium glycodeoxycholate has been used in a study to develop more similar mimetic intestinal fluids to physiological fluids than those developed by mixed bile salt systems (MBS). It has also been used in a study to investigate Ca2+ buffering capability of bile salt micelles.
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