Logo Anses
Logo Interreg

Thielavin a

  • Formula: C29H30O10

  • Molecular weight: 538.50

  • Smiles: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)O)C)O)C)O

Download

Thielavin a

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Thielavin a

  • First synonym: Thielavin a

  • Synonyms: Thielavin A,71950-66-8,4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid,Thielavin-A,Benzoic acid,4-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-2-hydroxy-3,5,6-trimethyl-,4-carboxy-3-hydroxy-2,5,6-trimethylphenyl ester,DTXSID10222236,ZINC3647706,Benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-hydroxy-3,5,6-trimethyl-, 4-carboxy-3-hydroxy-2,5,6-trimethylphenyl ester

Identifiers / External links

  • CAS: 71950-66-8

  • PubChem CID: 194424

  • DSS TOX CID: DTXCID10144727

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:212063

  • CompTox Chemicals Dashboard (DTXSID): DTXSID10222236

Structure

  • Smiles: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)O)C)O)C)O

  • Isomeric smiles: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)O)C)O)C)O

  • Inchi: InChI=1S/C29H30O10/c1-10-9-18(30)15(6)22(31)19(10)28(36)38-26-14(5)12(3)21(24(33)17(26)8)29(37)39-25-13(4)11(2)20(27(34)35)23(32)16(25)7/h9,30-33H,1-8H3,(H,34,35)

  • Inchikey: MGGMNKJGDSNTKZ-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C29H30O10

  • Molecular weight: 538.50

  • Monoisotopic mass: 538.18389715

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Endpoint Tool Value Unit Comments Reference

Fungi