Pyrenochaetic acid B

Base Information

• Chemical Name: Pyrenochaetic acid B
• CAS No.: 79214-48-5
• Molecular Formula: C13H16O5
• Molecular Weight: 0
• UNII: E75H7N97GX
• DSSTox Substance ID: DTXSID60578912
• Metabolomics Workbench ID: 101413
• Nikkaji Number: J56.268H
• Wikidata: Q82469258
• Mol file: 79214-48-5.mol

Synonyms:Pyrenochaetic acid B;79214-48-5;E75H7N97GX;UNII-E75H7N97GX;Benzoic acid, 4-(3-hydroxy-1-oxobutyl)-3-methoxy-5-methyl-;4-(3-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid;DTXSID60578912

Chemical Property of Pyrenochaetic acid B

Chemical Property:

• PSA: 83.83000
• LogP: 1.65540
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 252.09977361
• Heavy Atom Count: 18
• Complexity: 315

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C(=O)CC(C)O)OC)C(=O)O

Technology Process of Pyrenochaetic acid B

There total 4 articles about Pyrenochaetic acid B 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: 51.0%

Oxalacetic acid (328-42-7) + pirenocyne B (72674-29-4) → pyrenochaetic acid B (79214-48-5)

Guidance literature:

With macrophomate synthase; magnesium chloride; at 30 ℃; for 0.166667h; Enzymatic reaction;

DOI:10.1016/S0040-4039(99)01441-0

Reference yield: 12.0%

pirenocyne B (72674-29-4) → pyrenochaetic acid B (79214-48-5)

Guidance literature:

With dipotassium hydrogenphosphate; sodium dihydrogenphosphate; In ethanol; water; for 480h; fermentation process;

Reference yield: 11.0%

citreopyrone (76868-97-8) → pirenocyne B (72674-29-4) + pyrenochaetic acid A (79214-49-6) + pyrenochaetic acid C (79214-47-4) + pyrenochaetic acid B (79214-48-5)

Guidance literature:

With dipotassium hydrogenphosphate; sodium dihydrogenphosphate; In ethanol; water; for 480h; fermentation process;

upstream raw materials:

citreopyrone

pirenocyne B

Oxalacetic acid

Downstream raw materials:

pyrenochaetic acid A

3-hydroxy-5-methylbenzoic acid

pyrenochaetic acid C