Benzoyl CoA

Base Information

• Chemical Name: Benzoyl CoA
• CAS No.: 6756-74-7
• Molecular Formula: C28H40N7O17P3S
• Molecular Weight: 871.65
• DSSTox Substance ID: DTXSID10986927
• Nikkaji Number: J397.338G
• Mol file: 6756-74-7.mol

Synonyms:benzoyl-CoA;benzoyl-coenzyme A;benzoyl-coenzyme A, 14C-labeled;coenzyme A, benzoyl-

Chemical Property of Benzoyl CoA

Chemical Property:

• PSA: 418.36000
• Density: 1.82g/cm³
• LogP: 1.34150
• XLogP3: -4
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 21
• Exact Mass: 871.14142500
• Heavy Atom Count: 56
• Complexity: 1510

Purity/Quality:

99%min ^*data from raw suppliers

BenzoylCoA ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O
• Isomeric SMILES: CC(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)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O
• Uses: Benzoyl CoA is an intermediate molecule in the pathway of the aerobic benzoate oxidation for Azoarcus evansii and for Bacillus Stearothermophilus-like strain.

Technology Process of Benzoyl CoA

There total 23 articles about Benzoyl CoA 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:

benzoyl-OdCoA → S-benzoyl coenzyme A (6756-74-7,25718-12-1)

Guidance literature:

With hydrogenchloride; potassium chloride; ATP; 2-amino-2-hydroxymethyl-1,3-propanediol; magnesium chloride; recombinant dephosphocoenzyme A kinase; In water; at 20 ℃; for 2h; pH=7.5; Enzymatic reaction;

Reference yield:

C28H39BrN7O17P3S → S-benzoyl coenzyme A (6756-74-7,25718-12-1)

Guidance literature:

With titanium(III) citrate; methyl-BzCoA reductase Tcl; In aq. buffer; Reagent/catalyst; Enzymatic reaction;

DOI:10.1074/jbc.RA118.003329

Reference yield:

4-Bromobenzoyl-CoA → S-benzoyl coenzyme A (6756-74-7,25718-12-1)

Guidance literature:

With titanium(III) citrate; methyl-BzCoA reductase Tcl; In aq. buffer; Enzymatic reaction;

DOI:10.1074/jbc.RA118.003329

upstream raw materials:

benzoic acid anhydride

coenzyme A

benzoic acid

Ethyl benzoyl carbonate

Downstream raw materials:

cyclohexa-1,5-diene-1-carboxyl-CoA

C₂₈H₄₄N₇O₁₈P₃S

taxol

7,13-diacetyl baccatin III

Refernces

• 1、 Mordhorst, Silja,Maurer, Alice,Popadi?, Désirée,Brech, Johanna,Andexer, Jennifer N.. "A Flexible Polyphosphate-Driven Regeneration System for Coenzyme A Dependent Catalysis". . p. 4164 - 4168. Retrieved 2017/10/23.
• 2、 Go, Maybelle Kho,Chow, Jeng Yeong,Cheung, Vivian Wing Ngar,Lim, Yan Ping,Yew, Wen Shan. "Establishing a toolkit for precursor-directed polyketide biosynthesis: Exploring substrate promiscuities of acid-CoA ligases". experimental part. p. 4568 - 4579. Retrieved 2012/08/28.