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CHEBI:6894 - Methysergide maleate

ChEBI IDCHEBI:6894
ChEBI NameMethysergide maleate
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC21H27N3O2.C4H4O4
Net Charge0
Average Mass469.538
Monoisotopic Mass469.22129
SMILESO=C(O)/C=C\C(=O)O.[H][C@@]12Cc3cn(C)c4cccc(c34)C1=C[C@@H](C(=O)N[C@@H](CC)CO)CN2C
InChIInChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15+,19-;/m1./s1
InChIKeyLWYXFDXUMVEZKS-ZVFOLQIPSA-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)
Methysergide maleate (CHEBI:6894) is a ergoline alkaloid (CHEBI:60529)
Synonyms  Source
Methysergide maleateKEGG COMPOUND
Sansert (TN)KEGG COMPOUND
Manual XrefsDatabases
D00681KEGG DRUG
Registry NumbersSources
CAS:129-49-7KEGG COMPOUND