Unii-lnb9ycj9F9

Base Information

• Chemical Name: Unii-lnb9ycj9F9
• CAS No.: 524-14-1
• Molecular Formula: C24H38N7O19P3S
• Molecular Weight: 853.589
• Nikkaji Number: J1.573.784K
• Mol file: 524-14-1.mol

Synonyms:EINECS 208-353-4;LNB9YCJ9F9;UNII-LNB9YCJ9F9;SCHEMBL14593552;CHEBI:37555;MCC7955

Chemical Property of Unii-lnb9ycj9F9

Chemical Property:

• Density: 1.955g/cm³
• XLogP3: -5.9
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 22
• Exact Mass: 853.11560417
• Heavy Atom Count: 54
• Complexity: 1490

Purity/Quality:

99%, ^*data from raw suppliers

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)CC(=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(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O

Technology Process of Unii-lnb9ycj9F9

There total 8 articles about Unii-lnb9ycj9F9 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: 93.8%

coenzyme A (85-61-0) + malonic acid N-hydroxylsuccinimidyl half ester → S-(hydrogen malonyl)coenzyme A (524-14-1)

Guidance literature:

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

malonic acid N-hydroxylsuccinimidyl half ester; With sodium hydrogencarbonate; In water; acetone; at 0 ℃; for 12h; pH=Ca. 8;

DOI:10.1016/j.bmcl.2015.01.045

Reference yield:

malonic acid (141-82-2) + coenzyme A (85-61-0) → S-(hydrogen malonyl)coenzyme A (524-14-1)

Guidance literature:

With sodium hydroxide; malonyl-CoA synthetase; ATP; In phosphate buffer; at 30 ℃; pH=7.2; Further Variations:; Reaction partners; Enzyme kinetics; Product distribution;

DOI:10.1021/ja0028368

Reference yield:

acetylcoenzyme A (72-89-9) → S-(hydrogen malonyl)coenzyme A (524-14-1)

Guidance literature:

With acetyl-coa-carboxylase; ATP;

DOI:10.1021/ja01512a062 DOI:10.1021/ja01556a086

upstream raw materials:

acetylcoenzyme A

malonic acid

coenzyme A

sodium malonate

Downstream raw materials:

naringenin chalcone

eugenin

4-Hydroxy-2-quinolone

4-hydroxy-3-methyl-2-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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