CHEBI:34704 - dihydro-β-ergocryptine mesylate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name dihydro-β-ergocryptine mesylate
ChEBI ID CHEBI:34704
ChEBI ASCII Name dihydro-beta-ergocryptine mesylate
Definition The methanesulfonic acid salt of dihydro-β-ergocryptine.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C33H47N5O8S
Net Charge 0
Average Mass 673.82000
Monoisotopic Mass 673.31453
InChI InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18?,20-,22-,24-,25+,27+,31-,32+;/m1./s1
InChIKey YKEUOHBRJUALFI-LWPOTHECSA-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)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
ChEBI Ontology
Outgoing dihydro-β-ergocryptine mesylate (CHEBI:34704) has part dihydro-β-ergocryptine (CHEBI:59925)
dihydro-β-ergocryptine mesylate (CHEBI:34704) is a methanesulfonate salt (CHEBI:38037)
Incoming ergoloid mesylate (CHEBI:34706) has part dihydro-β-ergocryptine mesylate (CHEBI:34704)
Synonyms Sources
9,10-dihydro-β-ergocryptine mesylate ChEBI
9,10-dihydro-β-ergocryptine methanesulfonate ChEBI
Dihydro-beta-ergocryptine mesylate KEGG COMPOUND
dihydro-β-ergocryptine methanesulfonate ChEBI
Manual Xref Database
C14054 KEGG COMPOUND
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Registry Numbers Types Sources
65914-79-6 CAS Registry Number KEGG COMPOUND
8606672 Beilstein Registry Number Beilstein
Last Modified
04 August 2014