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Ergobutyrine

  • Formula: C30H37N5O5

  • Molecular weight: 547.60

  • Smiles: CCC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

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Ergobutyrine

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

Names

  • Mycotoxin name: Ergobutyrine

  • First synonym: 82564-36-1

  • Synonyms: 82564-36-1,Ergobutyrine,Ergotaman-3',6',18-trione, 5'-ethyl-12'-hydroxy-2'-(1-methylethyl)-, (5'alpha)-,DTXSID501002789,N-[5-Ethyl-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

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Structure

  • Smiles: CCC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

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

  • Inchi: InChI=1S/C30H37N5O5/c1-5-22-27(37)34-11-7-10-24(34)30(39)35(22)28(38)29(40-30,16(2)3)32-26(36)18-12-20-19-8-6-9-21-25(19)17(14-31-21)13-23(20)33(4)15-18/h6,8-9,12,14,16,18,22-24,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23-,24+,29-,30+/m1/s1

  • Inchikey: LWEABIUVMWANJF-UMRLHMAQSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C30H37N5O5

  • Molecular weight: 547.60

  • Monoisotopic mass: 547.2794693

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