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CHEBI:181460 - Alkergot

ChEBI IDCHEBI:181460
ChEBI NameAlkergot
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H45N5O5
Net Charge0
Average Mass591.753
Monoisotopic Mass591.34207
SMILESCCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5cccc6ncc(c56)CC4N(C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
InChIKeyYLXBZBPHTNJZQE-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Alkergot (CHEBI:181460) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
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