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CHEBI:34502 - dihydroergocornine mesylate

ChEBI IDCHEBI:34502
ChEBI Namedihydroergocornine mesylate
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DefinitionThe methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia.
Last Modified30 July 2010
DownloadsMolfile
FormulaC31H41N5O5.CH4O3S
Net Charge0
Average Mass659.806
Monoisotopic Mass659.29888
SMILESCS(=O)(=O)O.[H][C@@]12Cc3cnc4cccc(c34)[C@@]1([H])C[C@@H](C(=O)N[C@]1(C(C)C)O[C@]3(O)N(C1=O)[C@@H](C(C)C)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1
InChIKeyUOOWRCRLTSXSAV-GSZJWLEYSA-N
ChEBI Ontology
Outgoing Relation(s)
dihydroergocornine mesylate (CHEBI:34502) has functional parent ergocornine (CHEBI:4820)
dihydroergocornine mesylate (CHEBI:34502) has part dihydroergocornine (CHEBI:59909)
dihydroergocornine mesylate (CHEBI:34502) is a methanesulfonate salt (CHEBI:38037)
Incoming Relation(s)
ergoloid mesylate (CHEBI:34706) has part dihydroergocornine mesylate (CHEBI:34502)
IUPAC Name 
(10αH)-12'-hydroxy-3',6',18-trioxo-2',5'α-di(propan-2-yl)-9,10-dihydroergotaman methanesulfonate
Synonyms  Source
dihydroergocornine methanesulfonateChEBI
9,10-dihydroergocornine mesylateChEBI
Manual XrefsDatabases
C14053KEGG COMPOUND
Registry NumbersSources
Beilstein:3894834Beilstein
CAS:14271-04-6KEGG COMPOUND