methylmalonyl-CoA

Base Information

• Chemical Name: methylmalonyl-CoA
• CAS No.: 1264-45-5
• Molecular Formula: C₂₅H₄₀N₇O₁₉P₃S
• Molecular Weight: 867.615
• Nikkaji Number: J1.074.511J
• Wikipedia: Methylmalonyl-CoA
• Wikidata: Q417791
• Mol file: 1264-45-5.mol

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

Chemical Property of methylmalonyl-CoA

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 462.64000
• Density: 1.92g/cm³
• LogP: 0.64720
• XLogP3: -5.4
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 22
• Exact Mass: 867.13125424
• Heavy Atom Count: 55
• Complexity: 1530

Purity/Quality:

99% ^*data from raw suppliers

Methylmalonyl Coenzyme A ≥95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)O)C(=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(C(=O)O)C(=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

Technology Process of methylmalonyl-CoA

There total 8 articles about methylmalonyl-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: 96.5%

C8H9NO6 + coenzyme A (85-61-0) → (2RS)-methylmalonyl-CoA (1264-45-5,10251-08-8,73173-91-8,73173-92-9)

Guidance literature:

coenzyme A; With sodium hydrogencarbonate; In water; at 0 ℃; for 0.166667h;

C₈H₉NO₆; With sodium hydrogencarbonate; In water; acetone; at 0 ℃; for 12h; pH=Ca. 8;

DOI:10.1016/j.bmcl.2015.01.045

Reference yield:

S-propionyl-coenzyme-A (317-66-8) → (2RS)-methylmalonyl-CoA (1264-45-5,10251-08-8,73173-91-8,73173-92-9)

Guidance literature:

With propionyl-coa-carboxylase; ATP;

Reference yield:

coenzyme A (85-61-0) → (2RS)-methylmalonyl-CoA (1264-45-5,10251-08-8,73173-91-8,73173-92-9)

Guidance literature:

upstream raw materials:

coenzyme A

S-propionyl-coenzyme-A

methyl-propanedioic acid

coenzyme A

Downstream raw materials:

succinyl-coenzyme A

4-hydroxy-3-methyl-2-quinolone

4-hydroxy-1,3-dimethyl-2(1H)-quinolone

Refernces

Expanding the chemical space of polyketides through structure-guided mutagenesis of Vitis vinifera stilbene synthase

10.1016/j.biochi.2015.05.019

This research focuses on expanding the chemical space of polyketides, a class of compounds with significant pharmaceutical properties, by employing structure-guided mutagenesis of Vitis vinifera stilbene synthase (VvSTS), a type III polyketide synthase (PKS). The purpose of the study was to diversify the chemical space of polyketides by creating mutants of VvSTS and challenging them with non-natural substrates. The researchers were able to generate 15 previously unreported polyketide molecules by exploring the substrate promiscuity of the wild-type enzyme and all mutants using unnatural substrates. The chemicals used in the process included various non-natural substrates such as propionyl-CoA, myristoyl-CoA, octanoyl-CoA, and methylmalonyl-CoA, which were combined with malonyl-CoA as the extender substrate. The study concluded that by altering the size of the substrate binding pocket and the cyclization pocket through mutations, the researchers could significantly diversify the polyketide space, establishing VvSTS as a candidate enzyme for future protein engineering efforts and as a tool for generating libraries of novel polyketides with potential therapeutic value.

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