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Ergosinine

  • Formula: C30H37N5O5

  • Molecular weight: 547.60

  • Smiles: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Type: Fescue alkaloid

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Ergosinine

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

Names

  • Mycotoxin name: Ergosinine

  • First synonym: Ergosinine

  • Synonyms: Ergosinine,Ergoclavinine,UNII-2CM22YRC6B,596-88-3,2CM22YRC6B,(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide,(5'alpha,8alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,8alpha)-,Q27254569

Identifiers / External links

Structure

  • Smiles: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Isomeric smiles: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Inchi: InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1

  • Inchikey: NESVMZOPWPCFAU-YTVPIDCWSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C30H37N5O5

  • Molecular weight: 547.60

  • Monoisotopic mass: 547.2794693

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