Murideoxycholic acid

Base Information

• Chemical Name: Murideoxycholic acid
• CAS No.: 668-49-5
• Molecular Formula: C24H40O4
• Molecular Weight: 392.579
• UNII: AMB87E8LOH
• DSSTox Substance ID: DTXSID40861652
• Nikkaji Number: J472.757F
• Wikidata: Q27123111
• Metabolomics Workbench ID: 36267
• ChEMBL ID: CHEMBL272620
• Mol file: 668-49-5.mol

Synonyms:3,6-dihydroxy-5alpha-cholanoic acid;hyodeoxycholic acid;hyodeoxycholic acid, (3alpha,5beta,6beta)-isomer;hyodeoxycholic acid, (3alpha,6beta)-isomer;hyodeoxycholic acid, sodium salt;hyodesoxycholic acid;murideoxycholic acid;NaHDC compound;sodium hyodeoxycholate

Chemical Property of Murideoxycholic acid

Chemical Property:

• Vapor Pressure: 2.98E-14mmHg at 25°C
• Melting Point: 205-208 °C
• Boiling Point: 547.1°C at 760 mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 298.8°C
• PSA: 77.76000
• Density: 1.128g/cm³
• LogP: 4.47790
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly, Sonicated)
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.29265975
• Heavy Atom Count: 28
• Complexity: 605

Purity/Quality:

99% ^*data from raw suppliers

5β-CholanicAcid-3α,6β-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
• Uses: 5β-Cholanic Acid-3α, 6β-Diol is a cholesterol derivative; Plasma lipophilic biomarkers in rats. Also, it is one of two major metabolites from the hydroxylation of hepatic lithocholic acid catalyzed by Cyp3a/Cyp3a11 enzymes in mice.

Technology Process of Murideoxycholic acid

There total 11 articles about Murideoxycholic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Lithocholic acid (434-13-9) → Murocholic acid (668-49-5) + Hyodeoxycholic Acid (83-49-8) + dehydrolithocholic acid (1553-56-6,19038-19-8,98524-66-4) + 1β,3α-dihydroxy-5β-cholan-24-oic acid (89238-74-4)

Guidance literature:

With pyridine; phosphate buffer; iodosylbenzene; catalyst; In methanol; water; dimethyl sulfoxide; at 20 ℃; pH=10; Further byproducts.;

DOI:10.1021/jo020174u

Reference yield:

6-Ketolithocholic acid (10573-17-8,106439-47-8,106498-92-4,135503-49-0,2393-61-5) → Murocholic acid (668-49-5) + Hyodeoxycholic Acid (83-49-8)

Guidance literature:

With aluminum isopropoxide; isopropyl alcohol;

Reference yield:

6-Ketolithocholic acid (10573-17-8,106439-47-8,106498-92-4,135503-49-0,2393-61-5) + aluminum isopropoxide (555-31-7) + isopropyl alcohol (67-63-0,8013-70-5) → Murocholic acid (668-49-5) + Hyodeoxycholic Acid (83-49-8)

Guidance literature:

upstream raw materials:

6-Ketolithocholic acid

aluminum isopropoxide

isopropyl alcohol

3,6-dioxocholanoic acid

Downstream raw materials:

6-Ketolithocholic acid

Hyodeoxycholic Acid

3α-hydroxy-6-oxo-5α-cholan-24-oic acid