Ergovaline

Formula: C29H35N5O5
Molecular weight: 533.60
Smiles: CC(C)C1C(=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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Ergovaline

Names

Structural Information

Physico-chemical Properties

ADME

Toxicity

Medical Chemistry

Fungi

Mycotoxin name: Ergovaline
First synonym: Ergovaline
Synonyms: Ergovaline,2873-38-3,UNII-059E2O9IV4,059E2O9IV4,(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-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,12'-Hydroxy-2'-methyl-5'alpha-(1-methylethyl)-ergotaman-3',6',18-trione,SCHEMBL14887086,DTXSID10893243,CHEBI:184047,ZINC95803330,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(1-methylethyl)-, (5'alpha)-,Q5385834,(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-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-g]quinoline-9-carboxamide

Smiles: CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(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)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Inchi: InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
Inchikey: BGHDUTQZGWOQIA-VQSKNWBGSA-N

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Fungi id	Species
1	Acremonium coenophialum
367	Claviceps purpurea