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Beta,beta-ergoannam

  • Formula: C33H43N5O4

  • Molecular weight: 573.70

  • Smiles: CCC(C)C1C(=O)N2CCCC2C(=O)N1C(=O)C(C(C)CC)NC(=O)C3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C

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Beta,beta-ergoannam

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

Names

  • Mycotoxin name: Beta,beta-ergoannam

  • First synonym: Ergoannam

  • Synonyms: Ergoannam,Beta,beta-ergoannam,97387-95-6,N-(Lysergyl-isoleucyl)-cyclo(isoleucyl-D-prolyl

Identifiers / External links

Structure

  • Smiles: CCC(C)C1C(=O)N2CCCC2C(=O)N1C(=O)C(C(C)CC)NC(=O)C3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C

  • Isomeric smiles: CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CN([C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)C

  • Inchi: InChI=1S/C33H43N5O4/c1-6-18(3)28(32(41)38-29(19(4)7-2)33(42)37-13-9-12-25(37)31(38)40)35-30(39)21-14-23-22-10-8-11-24-27(22)20(16-34-24)15-26(23)36(5)17-21/h8,10-11,14,16,18-19,21,25-26,28-29,34H,6-7,9,12-13,15,17H2,1-5H3,(H,35,39)/t18-,19-,21+,25+,26+,28-,29-/m0/s1

  • Inchikey: IHDIXBZKTTXKMY-QINWGEIYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C33H43N5O4

  • Molecular weight: 573.70

  • Monoisotopic mass: 573.33150487

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