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Ergosecaline

  • Formula: C24H28N4O4

  • Molecular weight: 436.50

  • Smiles: CC(C)C1C(=O)OC(C(=O)N1)(C)NC(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C

  • Type: Ergot alkaloid

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Ergosecaline

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

Names

  • Mycotoxin name: Ergosecaline

  • First synonym: Ergosecaline

  • Synonyms: Ergosecaline

Identifiers / External links

Structure

  • Smiles: CC(C)C1C(=O)OC(C(=O)N1)(C)NC(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C

  • Isomeric smiles: CC(C)[C@H]1C(=O)O[C@](C(=O)N1)(C)NC(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C

  • Inchi: InChI=1S/C24H28N4O4/c1-12(2)20-22(30)32-24(3,23(31)26-20)27-21(29)14-8-16-15-6-5-7-17-19(15)13(10-25-17)9-18(16)28(4)11-14/h5-8,10,12,14,18,20,25H,9,11H2,1-4H3,(H,26,31)(H,27,29)/t14-,18-,20+,24+/m1/s1

  • Inchikey: SJBHTLCEMGAZPJ-MBQSRQCLSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C24H28N4O4

  • Molecular weight: 436.50

  • Monoisotopic mass: 436.21105539

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