Grundinformationen
- CAS
547-75-1- Standard-SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
DKPMWHFRUGMUKF-KWXDGCAGSA-N- Summenformel
- C24H40O5
- Durchschnittliche Molmasse
- 408,6 g/mol
- Monoisotopische Masse
- 408,28757437
Überblick
Hyocholic acid is a trihydroxy-5beta-cholanic acid in which the three hydroxy substituents are located at the 3alpha-, 6alpha- and 7alpha-positions. It has a role as a mouse metabolite, a human urinary metabolite and a rat metabolite. It is a C24-steroid, a member of muricholic acids, a 7alpha-hydroxy steroid and a 6alpha-hydroxy steroid. It is a conjugate acid of a hyocholate.
Namen und Bezeichner
- Bevorzugter Name
- Hyocholic Acid
- IUPAC
- (4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-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]pentanoic acid
- Lokaler Name
- 3α,6α,7α-Trihydroxy-5β-cholan-24-sure
- Englischer Name
- Hyocholic acid
- Summenformel
- C24H40O5
- Molmasse
- 408.57
Namen und Synonyme
Hyocholic acid547-75-1gamma-Muricholic acidIocholic acid(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-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]pentanoic acid2H5H0Q47FL6alpha-Hydroxychenodeoxycholic acidCHEBI:81244DTXSID20862167Cholan-24-oic acid, 3,6,7-trihydroxy-, (3alpha,5beta,6alpha,7alpha)-(4R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-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)pentanoic acidRefChem:147344
Weitere Namen anzeigen
Hyocholic acid (HCA)GAMMA MURICHOLIC6B13u0003B16u0003B17u0003B1-trihydroxy-5B2
DTXCID501475574208-935-83a,6a,7a-Trihydroxy-5b-cholanic acid3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid5b-Cholanic acid-3a,6a,7a-triol(R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidalpha-Hyocholic acidCholan-24-oic acid, 3,6,7-trihydroxy-, (3.alpha.,5.beta.,6.alpha.,7.alpha.)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 98 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 637
Experimentelle und physikochemische Eigenschaften
Chemical ClassesBile Acids -> Canonical Bile Acids
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Collision Cross Section
202.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: Bile Acids]
206 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
197 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated]
204.2 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 162 °C · 162 °C
- Siedepunkt
- 565.7 · 565.7±40.0 °C(Predicted)
- Dichte
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- Ethanol (Slightly), Methanol (Slightly, Heated)
- Aggregatzustand
- Solid
- pka
- 4.76 · 4.76±0.10(Predicted)
Sicherheit und Regulatorisches
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Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesHyocholic acid has known human metabolites that include hyocholic acid 24-O-glucuronide and hyocholic acid 6-O-glucuronide.
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