Acetyl coenzyme A

Base Information

• Chemical Name: Acetyl coenzyme A
• CAS No.: 72-89-9
• Molecular Formula: C23H38N7O17P3S
• Molecular Weight: 809.579
• European Community (EC) Number: 200-790-9
• UNII: 76Q83YLO3O
• DSSTox Substance ID: DTXSID30992686
• Nikkaji Number: J1.124.268E
• Wikipedia: Acetyl-CoA
• Wikidata: Q715317
• NCI Thesaurus Code: C199
• Pharos Ligand ID: 3X8AK4LDLTKN
• Metabolomics Workbench ID: 50043
• ChEMBL ID: CHEMBL1230809
• Mol file: 72-89-9.mol

Synonyms:Acetyl CoA;Acetyl Coenzyme A;Acetyl-CoA;CoA, Acetyl;Coenzyme A, Acetyl

Chemical Property of Acetyl coenzyme A

Chemical Property:

• Refractive Index: 1.718
• PKA: 1.16±0.50(Predicted)
• PSA: 425.34000
• Density: 1.903 g/cm³
• LogP: 0.94640
• Storage Temp.: 0°C
• XLogP3: -5.6
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 20
• Exact Mass: 809.12577494
• Heavy Atom Count: 51
• Complexity: 1380

Purity/Quality:

98%min ^*data from raw suppliers

ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• Isomeric SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• Uses: Acetyl Coenzyme A Trilithium Salt Trihydrate is an essential cofactor.

Technology Process of Acetyl coenzyme A

There total 22 articles about Acetyl coenzyme A 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: 33.0%

methyl acetyl phosphate, sodium salt (73636-29-0) + coenzyme A (85-61-0) → acetylcoenzyme A (72-89-9)

Guidance literature:

methyl acetyl phosphate, sodium salt; coenzyme A; With sodium hydroxide; In aq. buffer; at 20 ℃; for 6h; pH=9;

With hydrogenchloride; In aq. buffer; pH=2;

DOI:10.1039/c4ob02079k

Reference yield:

acetic anhydride (108-24-7) + coenzyme A (85-61-0) → acetylcoenzyme A (72-89-9)

Guidance literature:

DOI:10.1021/ja01106a522

Reference yield:

coenzyme A (85-61-0) → acetylcoenzyme A (72-89-9)

Guidance literature:

With acetyl-coa-synthetase; ATP;

DOI:10.1016/0006-3002(53)90133-4

upstream raw materials:

acetic anhydride

coenzyme A

sodium thioacetate

carbon monoxide

Downstream raw materials:

DL-3-hydroxy-3-methylglutaryl coenzyme A

baccatin III

taxuyunnanin C

2-acetylaminofluorene

Refernces

• 1、 Maynard,Sewell,Lindahl. "Kinetic mechanism of acetyl-CoA synthase: Steady-state synthesis at variable CO/CO2 pressures". . p. 4697 - 4703. Retrieved 2001.
• 2、 Tan, Xiangshi,Surovtsev, Ivan V.,Lindahl, Paul A.. "Kinetics of CO insertion and acetyl group transfer steps, and a model of the acetyl-CoA synthase catalytic mechanism". . p. 12331 - 12338. Retrieved 2006.
• 3、 Jones et al.. "-". . p. 141,143. Retrieved 1953.
• 4、 Zhu, Mengyi,Wang, Lijuan,He, Jing. "Repurposing the 3-Isocyanobutanoic Acid Adenylation Enzyme SfaB for Versatile Amidation and Thioesterification". supporting information. p. 2030 - 2035. Retrieved 2020/11/30.