Pantethine

Base Information

• Chemical Name: Pantethine
• CAS No.: 16816-67-4
• Deprecated CAS: 303-05-9
• Molecular Formula: C₂₂H₄₂N₄O₈S₂
• Molecular Weight: 554.729
• European Community (EC) Number: 240-842-8
• UNII: 7K81IL792L
• DSSTox Substance ID: DTXSID9046815
• Nikkaji Number: J9.893K
• Wikipedia: Pantethine
• Wikidata: Q228762
• NCI Thesaurus Code: C87342
• Metabolomics Workbench ID: 38398
• ChEMBL ID: CHEMBL2104786
• Mol file: 16816-67-4.mol

Synonyms:Lipodel;Liponet;Obliterol;pantethine;pantethine, (D)-(+)-isomer;pantethine, 14C-labeled cpd

Chemical Property of Pantethine

Chemical Property:

• Appearance/Colour: colorless to pale yellow, clear, viscous liquid
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.56
• Boiling Point: 987.2 °C at 760 mmHg
• PKA: 12.71±0.20(Predicted)
• Flash Point: 550.8 °C
• PSA: 247.92000
• Density: 1.277 g/cm³
• LogP: -0.06480
• Storage Temp.: 2-8°C
• Solubility.: Methanol (Slightly), Water (Slightly)
• XLogP3: -2.2
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 19
• Exact Mass: 554.24440666
• Heavy Atom Count: 36
• Complexity: 652

Purity/Quality:

99.9% ^*data from raw suppliers

D-Pantethine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O
• Isomeric SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
• Recent ClinicalTrials: Comparison of Coenzyme A and Pantethine Capsule for Safety and Efficacy On Patients With Hyperlipidemia
• General Description: D-Pantethine, also known by various synonyms such as Pantethine, Pantosin, and Bis(pantothenamidoethyl)disulfide, serves as a key biocatalytic precursor in the efficient chemoenzymatic synthesis of coenzyme A (CoA) and its disulfide form. This disulfide derivative of pantetheine eliminates the need for sulfhydryl protection and mitigates sulfur oxidation by-products, enabling a scalable, high-yield (76%) production process. The enzymatic conversion of pantethine to CoA disulfide—a stable and valuable form of the cofactor—relies on the CoASH salvage pathway enzymes, with the final product readily reducible to active CoASH for biochemical use. The method's practicality is enhanced by minimal chromatography requirements and improved stability of the disulfide form.

Technology Process of Pantethine

There total 9 articles about Pantethine 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: 90.0%

(R)-Pantolacton (599-04-2) → D-pantethine (138148-35-3,141630-68-4,16816-67-4,303-05-9)

Guidance literature:

With triethylamine; In ethanol; Inert atmosphere; Reflux;

DOI:10.1021/acs.oprd.6b00059

Reference yield:

Cysteamine (60-23-1) → D-pantethine (138148-35-3,141630-68-4,16816-67-4,303-05-9)

Guidance literature:

With methanol; sodium hydroxide;

DOI:10.1021/ja01103a053

Reference yield:

pantothenic acid (79-83-4) + 2,2'-dithio-bis[ethylamine] (51-85-4) → D-pantethine (138148-35-3,141630-68-4,16816-67-4,303-05-9)

Guidance literature:

With 2,2'-dipyridyldisulphide; triphenylphosphine; In N,N-dimethyl-formamide;

DOI:10.1246/cl.1972.595

upstream raw materials:

N-mercaptoethyl-3-aminopropionamide disulfide

(R)-Pantolacton

pantetheine

pantothenic acid

Downstream raw materials:

D‐pantetheine 4'‐phosphate

N-D-pantoyl-β-alanine-(2-benzoylmercapto-ethylamide)

pantetheine

malonic acid 3-[2-(2-{2-[3-(4-tert-butoxycarbonylacetoxy-2-hydroxy-3,3-dimethyl-butyrylamino)-propionylamino]-ethyldisulfanyl}-ethylcarbamoyl)-ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propyl ester tert-butyl ester

Refernces

An Efficient Chemoenzymatic Synthesis of Coenzyme A and Its Disulfide

10.1021/acs.oprd.6b00059

The study presents an efficient chemoenzymatic synthesis route for coenzyme A (CoASH) and its disulfide, which is scalable to gram quantities using standard laboratory equipment. The key innovation is the use of pantethine, a disulfide derivative of pantetheine, as the biocatalytic precursor. This approach eliminates the need for a sulfhydryl protecting group and prevents sulfur oxidation by-products. The synthesis involves a five-step process starting from ?-alanine, yielding pantethine with a 76% overall yield. The three enzymes of the CoASH salvage pathway—pantetheine kinase (PanK), phosphopantetheine adenyltransferase (PPAT), and dephospho-coenzyme A kinase (DPCK)—are used to convert pantethine into CoA disulfide, a more stable form of the cofactor. The final product, CoA disulfide, can be reduced in situ to free CoASH for biochemical applications. The method avoids chromatography until the final step, facilitating scale-up, and the disulfide form of CoASH is more stable and valuable than the free thiol form.

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