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Rubrorotiorin

  • Formula: C23H23ClO5

  • Molecular weight: 414.90

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

  • Type: Azaphilone

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Rubrorotiorin

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

  • Mycotoxin name: Rubrorotiorin

  • First synonym: Rubrorotiorin

  • Synonyms: Rubrorotiorin,28763-04-4,CHEBI:68787,CHEMBL497263,6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9-acetyl-5-chloro-3-[1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-6a-methyl-, (6aS),Q27137178,(6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-6H-furo[2,3-h]isochromene-6,8(6aH)-dione,(6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-furo[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(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl

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

  • Inchi: InChI=1S/C23H23ClO5/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/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23-/m0/s1

  • Inchikey: QJSWSNAZIVGTFZ-NPQXMUAYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C23H23ClO5

  • Molecular weight: 414.90

  • Monoisotopic mass: 414.1234015

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