CHEBI:34502 - dihydroergocornine mesylate

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ChEBI Name dihydroergocornine mesylate
ChEBI ID CHEBI:34502
Definition The 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H45N5O8S
Net Charge 0
Average Mass 659.79300
Monoisotopic Mass 659.29888
InChI InChI=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
InChIKey UOOWRCRLTSXSAV-GSZJWLEYSA-N
SMILES CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
ChEBI Ontology
Outgoing 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 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 Sources
9,10-dihydroergocornine mesylate ChEBI
dihydroergocornine methanesulfonate ChEBI
Manual Xref Database
C14053 KEGG COMPOUND
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Registry Numbers Types Sources
14271-04-6 CAS Registry Number KEGG COMPOUND
3894834 Beilstein Registry Number Beilstein
Last Modified
30 July 2010