Theaflavic acid

Base Information

• Chemical Name: Theaflavic acid
• CAS No.: 30407-93-3
• Molecular Formula: C21H16O10
• Molecular Weight: 428.35
• Metabolomics Workbench ID: 49109
• Mol file: 30407-93-3.mol

Synonyms:3,4,5-Trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo(7)annulene-8-carboxylic acid;6H-Benzocycloheptene-8-carboxylic acid, 1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,5-trihydroxy-6-oxo-;theaflavic acid

Chemical Property of Theaflavic acid

Chemical Property:

• PSA: 184.98000
• LogP: 1.46330
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 428.07434670
• Heavy Atom Count: 31
• Complexity: 998

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)C(=O)O)O)O)O)O

Technology Process of Theaflavic acid

There total 7 articles about Theaflavic acid 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:

3,4,5-trihydroxybenzoic acid (149-91-7) + (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol (490-46-0) → epitheaflavic acid (26258-51-5,30407-93-3,30407-94-4,41001-95-0,41002-04-4) + purpurogallin-4-carboxylic acid (5146-12-3)

Guidance literature:

With phosphate-citrate buffer; dihydrogen peroxide; horseradish peroxidase; In water; acetone; for 0.75h; pH=5.0;

DOI:10.1016/j.bmc.2003.10.024

Reference yield:

3,4,5-trihydroxybenzoic acid (149-91-7) + catechin (154-23-4) → Theaflavinsaeure (26258-51-5,30407-93-3,30407-94-4,41001-95-0,41002-04-4) + purpurogallin-4-carboxylic acid (5146-12-3)

Guidance literature:

With phosphate-citrate buffer; dihydrogen peroxide; horseradish peroxidase; In water; acetone; for 0.75h; pH=5.0;

DOI:10.1016/j.bmc.2003.10.024

Reference yield:

3,4,5-trihydroxybenzoic acid (149-91-7) + (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol (490-46-0) → epitheaflavic acid (26258-51-5,30407-93-3,30407-94-4,41001-95-0,41002-04-4)

Guidance literature:

polyphenol oxidase; at 20 ℃; for 3.5h; pH=5; Phosphate-citrate buffer; Enzymatic reaction;

upstream raw materials:

3,4,5-trihydroxybenzoic acid

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol

catechin

L-Cysteine

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