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8-hydroxyergotamine

  • Formula: C33H35N5O6

  • Molecular weight: 597.70

  • Smiles: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5(CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C)O

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8-hydroxyergotamine

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

Names

  • Mycotoxin name: 8-hydroxyergotamine

  • First synonym: 8-hydroxyergotamine

  • Synonyms: 8-Hydroxyergotamine,UNII-1A7852J6VH,1A7852J6VH,Ergotaman-3',6',18-trione, 8,12'-dihydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-,72170-28-6

Identifiers / External links

Structure

  • Smiles: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5(CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C)O

  • Isomeric smiles: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@]5(CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C)O

  • Inchi: InChI=1S/C33H35N5O6/c1-31(30(41)38-25(14-19-8-4-3-5-9-19)28(39)37-13-7-12-26(37)33(38,43)44-31)35-29(40)32(42)16-22-21-10-6-11-23-27(21)20(17-34-23)15-24(22)36(2)18-32/h3-6,8-11,16-17,24-26,34,42-43H,7,12-15,18H2,1-2H3,(H,35,40)/t24-,25+,26+,31-,32+,33+/m1/s1

  • Inchikey: JGOTUAOHJNQELB-JVPLRJERSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C33H35N5O6

  • Molecular weight: 597.70

  • Monoisotopic mass: 597.25873385

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