Deoxycholic Acid

Base Information

• Chemical Name: Deoxycholic Acid
• CAS No.: 83-44-3
• Deprecated CAS: 728917-93-9
• Molecular Formula: C24H40O4
• Molecular Weight: 392.579
• Hs Code.: 29181990
• European Community (EC) Number: 201-478-5
• NSC Number: 8797
• UNII: 005990WHZZ
• DSSTox Substance ID: DTXSID0042662
• Nikkaji Number: J3.873C
• Wikipedia: Deoxycholic_acid
• Wikidata: Q425680
• NCI Thesaurus Code: C81042
• RXCUI: 3194
• Pharos Ligand ID: DDURZQSDALL3
• Metabolomics Workbench ID: 36282
• ChEMBL ID: CHEMBL406393
• Mol file: 83-44-3.mol

Synonyms:12beta-Isomer Deoxycholic Acid;3beta-Isomer Deoxycholic Acid;5alpha-Isomer Deoxycholic Acid;Choleic Acid;Deoxycholate;Deoxycholate, Sodium;Deoxycholic Acid;Deoxycholic Acid, 12beta Isomer;Deoxycholic Acid, 12beta-Isomer;Deoxycholic Acid, 3beta Isomer;Deoxycholic Acid, 3beta-Isomer;Deoxycholic Acid, 5alpha Isomer;Deoxycholic Acid, 5alpha-Isomer;Deoxycholic Acid, Disodium Salt;Deoxycholic Acid, Magnesium (2:1) Salt;Deoxycholic Acid, Monoammonium Salt;Deoxycholic Acid, Monopotassium Salt;Deoxycholic Acid, Monosodium Salt;Deoxycholic Acid, Sodium Salt, 12beta-Isomer;Desoxycholic Acid;Dihydroxycholanoic Acid;Kybella;Lagodeoxycholic Acid;Sodium Deoxycholate

Chemical Property of Deoxycholic Acid

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 2.98E-14mmHg at 25°C
• Melting Point: 171-174 °C(lit.)
• Refractive Index: 1.543
• Boiling Point: 547.148 °C at 760 mmHg
• PKA: 5.15(at 20℃)
• Flash Point: 298.768 °C
• PSA: 77.76000
• Density: 1.129 g/cm³
• LogP: 4.47790
• Storage Temp.: Store at RT.
• Solubility.: 0.24 g/L (15°C)
• Water Solubility.: 0.24 g/L (15 ºC)
• 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:

98%,99%, ^*data from raw suppliers

Deoxycholic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-37-20/21/22
• Safety Statements: 26-36-37/39-22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
• Recent ClinicalTrials: Cryolipolysis Versus ATX-101 (Deoxycholic Acid) for Upper Back Fat
• Recent EU Clinical Trials: Long-term, follow-up study of subjects who completed phase III trials ATX-101-10-16 or ATX-101-10-17 (sodium deoxycholate injection) for the reduction of localized subcutaneous fat in the submental area
• Description: Deoxycholic acid sodium salt, which is a secondary bile acid and the metabolite of intestinal bacteria, provides a nonsurgical treatment to significantly reduce submental fat in adults via injection directly into moderate-to-severe fatty tissue below the neck. When injected into fatty tissue, deoxycholic acid helps destroy fat cells. Although deoxycholic acid has many applications beyond human health, the application as a dyslipidemia drug was licensed to Kythera from Los Angeles Biomedical Institute at Harbor-UCLA Medical Center in 2007. Allergan acquired Kythera recently in 2015.
• Uses: A Cholic Acid (C432600) derivative used as a component in cell lysis buffers. antiinflammatory, immunomodulator, antineoplastic Deoxycholic acid has been used in a modified procedure to recover 40-80% of a protein from a 1 μg/mL solution. It forms complexes with fatty acid. Used as an emulsifying agent in food, a precursor in the synthesis of cortisone, and a gallbladder stimulant. It has been used to study assess how physiological concentrations of ursodeoxycholic acid (UDCA) vs. deoxycholic acid (DCA) affect barrier function in mouse intestinal tissue. Deoxycholic acid has been used in a study to assess a pH-Responsive Mechanism of a Deoxycholic Acid and Folate Co-Modified Chitosan Micelle under Cancerous Environment. It has also been used in a study to investigate dose-dependent anti-inflammatory effect of ursodeoxycholic acid in experimental colitis.

Technology Process of Deoxycholic Acid

There total 95 articles about Deoxycholic 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: 99.0%

methyl 3α-acetoxy-12α-hydroxy-5β-cholan-24-oate (27240-83-1) → Deoxycholic acid (83-44-3)

Guidance literature:

methyl 3α-acetoxy-12α-hydroxy-5β-cholan-24-oate; With water; sodium hydroxide; In tetrahydrofuran; methanol; at 25 - 35 ℃; for 4h;

With hydrogenchloride; In water; pH=1 - 2; Product distribution / selectivity;

Reference yield: 94.3%

methyl deoxycholate (3245-38-3) → Deoxycholic acid (83-44-3)

Guidance literature:

methyl deoxycholate; With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃;

With ammonium chloride; In tetrahydrofuran; water; ethyl acetate;

Reference yield: 94.3%

3α-hydroxy-12-oxo-5β-cholan-24-oic acid methyl ester (28050-47-7) → Deoxycholic acid (83-44-3)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 3h;

upstream raw materials:

cholic acid

3α-hydroxy-12-oxo-5β-cholan-24-oic acid methyl ester

methyl 7-dehydrocholate diacetate (methyl 3α,12α-diacetoxy-7-oxo-5β-cholan-24-oate)

Desoxycholsaeure-3-β-D-glucoronid

Downstream raw materials:

deoxycholic acid ethyl ester

glycodeoxycholic acid

cholanic acid

12-oxolithocholic acid

Refernces

Synthesis and ¹H NMR titration study of 7-deoxycholic amide or cholane ionophores containing different ion-recognizing groups at C3 and C12

10.1002/hc.21002

The research focuses on the synthesis and 1H NMR titration study of 7-deoxycholic amide or cholane ionophores containing different ion-recognizing groups at C3 and C12. The purpose of this study is to develop new types of ionophores based on a deoxycholic acid backbone (DCAB) that can selectively recognize calcium ions. The researchers synthesized ionophores with a carbamoylpropanamidoacetoxy group at the C3 position and a dithiocarbamoyl group at the C12 position. Key chemicals used in the synthesis include deoxycholic acid, α-chloroacetyl chloride, sodium azide, nanosized zinc powder, and various N,N-di(alkyl, aryl)carbamoylpropanoic acids. The 1H NMR titration experiments showed that the synthesized ionophores form 1:1 complexes with the Ca2+ ion, indicating that the oxygen atoms in the dithiocarbamoyl and carbamoylpropanamidoacetoxy moieties are largely responsible for calcium ion recognition. The conclusion is that these uniquely designed ionophores exhibit high selectivity for calcium ions, which could be useful in the development of ion-selective electrodes and other chemical sensors.

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