Cinnamoyl-coa

Base Information

• Chemical Name: Cinnamoyl-coa
• CAS No.: 30801-99-1
• Molecular Formula: C₃₀H₄₂N₇O₁₇P₃S
• Molecular Weight: 897.687
• UNII: 6YVQ9P5RAT
• DSSTox Substance ID: DTXSID501030398
• Nikkaji Number: J1.050.827D
• Wikipedia: Cinnamoyl-CoA
• Wikidata: Q2972823
• Metabolomics Workbench ID: 50083,67125
• Mol file: 30801-99-1.mol

Synonyms:cinnamoyl-CoA;cinnamoyl-coenzyme A;coenzyme A, cinnamoyl-

Chemical Property of Cinnamoyl-coa

Chemical Property:

• XLogP3: -3.6
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 22
• Exact Mass: 897.15707506
• Heavy Atom Count: 58
• Complexity: 1590

Purity/Quality:

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=CC4=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@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O

Technology Process of Cinnamoyl-coa

There total 12 articles about Cinnamoyl-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: 71.0%

S-(4-Methylphenyl)-thiocinnamat (57830-63-4) + coenzyme A (85-61-0) → cinnamoyl-CoA (30801-99-1)

Guidance literature:

With disodium hydrogenphosphate; In tetrahydrofuran; aq. phosphate buffer; at 20 ℃; for 40h; pH=8.5; Inert atmosphere;

DOI:10.1021/jacs.5b00728

Reference yield: 4.8%

2,5‐dioxopyrrolidin‐1‐yl cinnamate (23776-87-6) + coenzyme A (900498-43-3) → cinnamoyl coenzyme A (30801-99-1,76109-04-1)

Guidance literature:

DOI:10.1016/0031-9422(91)83024-F

Reference yield:

S-(cinnamoyl)-D-pantetheine + ATP (56-65-5,896506-78-8) → cinnamoyl-CoA (30801-99-1)

Guidance literature:

With CoaA, CoaD and CoaE enzymes were amplified from a colony of E_. coli BL₂₁(DE₃); In dimethyl sulfoxide; at 30 ℃; for 3h; pH=6.5 - 7.5; Enzymatic reaction;

DOI:10.1021/acs.orglett.5b02113

upstream raw materials:

2,5‐dioxopyrrolidin‐1‐yl cinnamate

coenzyme A

(E)-3-phenylacrylic acid

coenzyme A

Downstream raw materials:

3-phenylpropanoyl-CoA

5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one

4-hydroxy-6-(2-phenylethenyl)-2H-pyran-2-one

C₁₅H₁₂O₄