CHEBI:181460 - Alkergot

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Alkergot
ChEBI ID CHEBI:181460
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C33H45N5O5
Net Charge 0
Average Mass 591.753
Monoisotopic Mass 591.34207
InChI InChI=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)
InChIKey YLXBZBPHTNJZQE-UHFFFAOYSA-N
SMILES O1C2(O)N(C(C(CC)(C)C)C(=O)N3C2CCC3)C(=O)C1(NC(=O)C4CC5C(N(C4)C)CC=6C7=C5C=CC=C7NC6)C(C)C
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 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
Manual Xref Database
515264 ChemSpider
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