Cyclohexa-1,5-diene-1-carbonyl-CoA

Base Information

• Chemical Name: Cyclohexa-1,5-diene-1-carbonyl-CoA
• CAS No.: 148471-94-7
• Molecular Formula: C28H42 N7 O17 P3 S
• Molecular Weight: 873.665
• Nikkaji Number: J979.010A
• Wikidata: Q27098075
• Metabolomics Workbench ID: 50135
• Mol file: 148471-94-7.mol

Synonyms:Cyclohexa-1,5-diene-1-carbonyl-CoA;cyclohex-1,5-diene-1-carbonyl-CoA;cyclohex-1,5-dienecarbonyl-CoA;cyclohex-1,5-dienecarboxyl-CoA;Cyclohex-1,5-diene-1-carboxyl-CoA;1,5 Dienoyl-Coa;148471-94-7;Cyclohexa-1,5-dienecarbonyl-CoA;S-1,5-Cyclohexadiene-1-carboxylate coenzymeA;3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};cyclohexa-1,5-diene-1-carbonyl-coenzymeA;4KX;SCHEMBL166898;1,5-Cyclohexadienylcarbonyl CoA;CHEBI:15520;LMFA07050310;C06322;Q27098075;(Acyl-CoA);[M+H]+;4KW;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] cyclohexa-1,5-diene-1-carbothioate

Chemical Property of Cyclohexa-1,5-diene-1-carbonyl-CoA

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 418.36000
• Density: 1.82g/cm³
• LogP: 1.30410
• XLogP3: -4
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 21
• Exact Mass: 873.15707506
• Heavy Atom Count: 56
• Complexity: 1620

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

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=CCCC=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@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O

Technology Process of Cyclohexa-1,5-diene-1-carbonyl-CoA

There total 6 articles about Cyclohexa-1,5-diene-1-carbonyl-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:

S-4-fluorobenzoyl coenzyme A → cyclohexa-1,5-diene-1-carboxyl-CoA (148471-94-7)

Guidance literature:

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

DOI:10.1074/jbc.RA118.003329

Reference yield:

S-benzoyl coenzyme A (6756-74-7,25718-12-1) → cyclohexa-1,5-diene-1-carboxyl-CoA (148471-94-7)

Guidance literature:

With 3-(N-morpholino)propanesulfonic acid; titanium(III) citrate; 7,8-dihydro-2,12-dimethyl-6H-dipyrido<1,2-a:2',1'-c><1,4>diazepinediium dibromide; sodium chloride; potassium hydroxide; magnesium chloride; at 30 ℃; for 0.00833333h;

DOI:10.1021/ja103448u

Reference yield:

S-benzoyl coenzyme A (6756-74-7,25718-12-1) → cyclohexa-1,5-diene-1-carboxyl-CoA (148471-94-7) + C28H44N7O18P3S (148471-95-8)

Guidance literature:

With titanium(III) citrate; benzoyl-coenzyme A reductase; cyclohexa-1,5-diene-1-carboxyl-CoA hydratase; water; Inert atmosphere; Enzymatic reaction;

DOI:10.1021/ja805091w

upstream raw materials:

S-benzoyl coenzyme A

S-4-chlorobenzoyl coenzyme A

Downstream raw materials:

cyclohex-1-ene-1-carboxyl-CoA

S-benzoyl coenzyme A

Refernces

• 1、 Kung, Johannes W.,Baumann, Sven,Von Bergen, Martin,Mueller, Michael,Hagedoorn, Peter-Leon,Hagen, Wilfred R.,Boll, Matthias. "Reversible biological birch reduction at an extremely low redox potential". scheme or table. p. 9850 - 9856. Retrieved 2010/09/06.