Coenzyme A, S-octanoate

Base Information

• Chemical Name: Coenzyme A, S-octanoate
• CAS No.: 1264-52-4
• Molecular Formula: C29H50N7O17P3S
• Molecular Weight: 893.74
• Mol file: 1264-52-4.mol

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

Chemical Property of Coenzyme A, S-octanoate

Chemical Property:

• Refractive Index: 1.672
• PSA: 425.34000
• Density: 1.71 g/cm³
• LogP: 3.28700
• Storage Temp.: −20°C
• XLogP3: -2.6
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 26
• Exact Mass: 893.21967532
• Heavy Atom Count: 57
• Complexity: 1480

Purity/Quality:

98%,99%, ^*data from raw suppliers

Octanoyl coenzyme A ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=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: CCCCCCCC(=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(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• Uses: A potassium salt form of Octanoyl Coenzyme A (CAS# 1264-52-4) is an enzyme and an AMACR inhibitor, which is a promising novel drug target for prostate and other cancers.

Technology Process of Coenzyme A, S-octanoate

There total 7 articles about Coenzyme A, S-octanoate 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: 26.0%

sodium methyl octanoyl phosphate + coenzyme A (85-61-0) → octanoyl coenzyme A (1264-52-4)

Guidance literature:

sodium methyl octanoyl phosphate; coenzyme A; With sodium hydroxide; In aq. buffer; at 20 ℃; for 24h; pH=9;

With hydrogenchloride; In aq. buffer; pH=2;

DOI:10.1039/c4ob02079k

Reference yield:

Octanoic acid (124-07-2) + coenzyme A (85-61-0) → octanoyl coenzyme A (1264-52-4)

Guidance literature:

With carboxylic acid:CoA ligase; ATP; magnesium chloride; In water; at 30 ℃; pH=8.1; Further Variations:; Reagents; Enzyme kinetics;

DOI:10.1002/jbt.2570100608

Reference yield:

Octanoic acid (124-07-2) → octanoyl coenzyme A (1264-52-4)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 0.5 h / 20 °C

2: tetrahydrofuran; H₂O / 4 h / 20 °C

In tetrahydrofuran; water;

DOI:10.1271/bbb.67.2106

upstream raw materials:

Octanoic acid

coenzyme A

N-octanoyl-imidazole

n-octanoic acid chloride

Downstream raw materials:

coenzyme A

4-hydroxy-6-heptylpyran-2-one

spherophorol

N-(1-oxooctyl)glycine

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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