Logo Anses
Logo Interreg

Isorotiorin

  • Formula: C23H28O5

  • Molecular weight: 384.50

  • Smiles: CCC(C)C=C(C)C=CC1=CC2=CC(=O)C3(C(C2CO1)C(C(=O)O3)C(=O)C)C

Download

Isorotiorin

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

Names

  • Mycotoxin name: Isorotiorin

  • First synonym: None

  • Synonyms: Isorotiorin,34696-07-6,6H-Furo(2,3-h)-2-benzopyran-6,8(6aH)-dione, 9-acetyl-3-(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl)-6a-methyl-, (6aR),6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9-acetyl-3-[1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-6a-methyl-, (6aR),(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione

Identifiers / External links

Structure

  • Smiles: CCC(C)C=C(C)C=CC1=CC2=CC(=O)C3(C(C2CO1)C(C(=O)O3)C(=O)C)C

  • Isomeric smiles: CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3(C(C2CO1)C(C(=O)O3)C(=O)C)C

  • Inchi: InChI=1S/C23H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-11,13,18,20-21H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18?,20?,21?,23-/m0/s1

  • Inchikey: MUZXNENCXNWLKC-SRGKMVLISA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C23H28O5

  • Molecular weight: 384.50

  • Monoisotopic mass: 384.19367399

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