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CHEBI:31487 - dihydro-α-ergocryptine mesylate

ChEBI IDCHEBI:31487
ChEBI Namedihydro-α-ergocryptine mesylate
Stars
ASCII Namedihydro-alpha-ergocryptine mesylate
DefinitionThe methanesulfonic acid salt of dihydro-α-ergocryptine.
Last Modified2 August 2010
DownloadsMolfile
FormulaC32H43N5O5.CH4O3S
Net Charge0
Average Mass673.833
Monoisotopic Mass673.31453
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](CC(C)C)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1
InChIKeyTZGKQIBPZOZAKF-PJLVGBPESA-N
ChEBI Ontology
Outgoing Relation(s)
dihydro-α-ergocryptine mesylate (CHEBI:31487) has part dihydro-α-ergocryptine (CHEBI:59919)
dihydro-α-ergocryptine mesylate (CHEBI:31487) is a methanesulfonate salt (CHEBI:38037)
Incoming Relation(s)
ergoloid mesylate (CHEBI:34706) has part dihydro-α-ergocryptine mesylate (CHEBI:31487)
IUPAC Name 
(10αH)-12'-hydroxy-5'α-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate
Synonyms  Source
Dihydro-alpha-ergocryptine mesylateKEGG COMPOUND
9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonateKEGG COMPOUND
9,10-dihydro-α-ergocryptine methanesulfonateChEBI
dihydro-α-ergocryptine methanesulfonateChEBI
9,10-dihydro-α-ergocryptine mesylateChEBI
Manual XrefsDatabases
C13167KEGG COMPOUND
Registry NumbersSources
Beilstein:3894872Beilstein
CAS:14271-05-7KEGG COMPOUND
CAS:14271-05-7ChemIDplus