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Roquefortine N

  • Formula: C22H25N5O5

  • Molecular weight: 439.50

  • Smiles: CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC(C(=O)NC(=CC3=CN=CN3)C(=O)O)N

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Roquefortine N

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

  • Mycotoxin name: Roquefortine N

  • First synonym: None

  • Synonyms: Roquefortine N

Identifiers / External links

Structure

  • Smiles: CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC(C(=O)NC(=CC3=CN=CN3)C(=O)O)N

  • Isomeric smiles: CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC(C(=O)N/C(=C/C3=CN=CN3)/C(=O)O)N

  • Inchi: InChI=1S/C22H25N5O5/c1-4-21(2,3)22(14-7-5-6-8-17(14)27(32)20(22)31)10-15(23)18(28)26-16(19(29)30)9-13-11-24-12-25-13/h4-9,11-12,15,32H,1,10,23H2,2-3H3,(H,24,25)(H,26,28)(H,29,30)/b16-9+

  • Inchikey: YBQHMVNIRQVICB-CXUHLZMHSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C22H25N5O5

  • Molecular weight: 439.50

  • Monoisotopic mass: 439.18556891

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