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5-Bromoochrephilone

  • Formula: C23H25BrO5

  • Molecular weight: 461.30

  • Smiles: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(=O)O3)C(=O)C)C)Br

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5-Bromoochrephilone

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

  • Mycotoxin name: 5-Bromoochrephilone

  • First synonym: None

  • Synonyms: 5-Bromoochrephilone,(6aR,9R,9aR)-9-acetyl-5-bromo-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro(2,3-h)isochromene-6,8-dione,(6aR,9R,9aR)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione,CHEBI:198151,(6aR,9R,9aR)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione

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Structure

  • Smiles: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(=O)O3)C(=O)C)C)Br

  • Isomeric smiles: CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C)Br

  • Inchi: InChI=1S/C23H25BrO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12,18-19H,6H2,1-5H3/b8-7+,13-9+/t12-,18-,19-,23+/m0/s1

  • Inchikey: YVLXPVGJCIVWMQ-WJKJBVSTSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C23H25BrO5

  • Molecular weight: 461.30

  • Monoisotopic mass: 460.08854

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