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Ergocorninine

  • Formula: C31H39N5O5

  • Molecular weight: 561.70

  • Smiles: CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Type: Ergot alkaloid

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Ergocorninine

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

Names

  • Mycotoxin name: Ergocorninine

  • First synonym: Ergocorninine

  • Synonyms: Ergocorninine,564-37-4,UNII-6010ED1B7H,6010ED1B7H,Isoergocornine,(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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,EINECS 209-273-2,SCHEMBL231138,DTXSID10891860,(8alpha)-12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione,Q27263132,Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'alpha,8alpha)-

Identifiers / External links

Structure

  • Smiles: CC(C)C1C(=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)[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/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1

  • Inchikey: UJYGDMFEEDNVBF-KMKPOGODSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C31H39N5O5

  • Molecular weight: 561.70

  • Monoisotopic mass: 561.29511936

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