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Ergotoxine

  • Formula: C28H33N5O5

  • Molecular weight: 519.60

  • Smiles: CC(C)C1(C(=O)N2CC(=O)N3CCCC3C2(O1)O)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C

  • Type: Ergot alkaloid

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Ergotoxine

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

Names

  • Mycotoxin name: Ergotoxine

  • First synonym: None

  • Synonyms: ERGOTOXINE,Ergotoxin,2'beta-Isopropylergopeptine,8006-25-5,Ecboline,13GR36R05G,(6aR,9R)-N-[(1S,2S,4R)-2-hydroxy-5,8-dioxo-4-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,59630-30-7,UNII-13GR36R05G,UNII-2J09Y26C6I,SCHEMBL3009864,DTXSID90230056,2J09Y26C6I,2'.BETA.-ISOPROPYLERGOPEPTINE,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-, (5'alpha)-,NS00075541,Q27251515,ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-, (5'.ALPHA.)-

Identifiers / External links

Structure

  • Smiles: CC(C)C1(C(=O)N2CC(=O)N3CCCC3C2(O1)O)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C

  • Isomeric smiles: CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@@]2(O1)O)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C

  • Inchi: InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1

  • Inchikey: XLMJRFCCCWFQRE-SJRQCXNHSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C28H33N5O5

  • Molecular weight: 519.60

  • Monoisotopic mass: 519.24816917

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