2,3-didehydroadipoyl-CoA

Base Information

• Chemical Name: 2,3-didehydroadipoyl-CoA
• CAS No.: 138149-18-5
• Molecular Formula: C₂₇H₄₂N₇O₁₉P₃S
• Molecular Weight: 893.653
• DSSTox Substance ID: DTXSID001270383
• Wikidata: Q27139413
• Metabolomics Workbench ID: 67137
• Mol file: 138149-18-5.mol

Synonyms:2,3-didehydroadipoyl-CoA;DTXSID001270383;138149-18-5;Coenzyme A, S-(6-hydrogen 2-hexenedioate);Q27139413;6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxo-hex-4-enoic acid

Chemical Property of 2,3-didehydroadipoyl-CoA

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: 1.84g/cm³
• LogP: 0.00000
• XLogP3: -5.4
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 24
• Exact Mass: 893.14690430
• Heavy Atom Count: 57
• Complexity: 1590

Purity/Quality:

99% ^*data from raw 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)C=CCCC(=O)O)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)C=CCCC(=O)O)O

Technology Process of 2,3-didehydroadipoyl-CoA

There total 2 articles about 2,3-didehydroadipoyl-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:

trans-3,4-didehydroadipoyl-CoA → trans-4,5-didehydroadipoyl-CoA (138149-18-5)

Guidance literature:

With isomerase PaaG from Thermus thermophilus mutant D₁₃₆N; NADPH; at 30 ℃; for 0.166667h; pH=8; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1021/acschembio.9b00742

Reference yield:

cis-3,4-didehydroadiypl-CoA → trans-4,5-didehydroadipoyl-CoA (138149-18-5)

Guidance literature:

With isomerase PaaG from Thermus thermophilus mutant D₁₃₆N; NADPH; at 30 ℃; for 0.166667h; pH=8; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1021/acschembio.9b00742