CHEBI:31487 - dihydro-α-ergocryptine mesylate

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ChEBI Name dihydro-α-ergocryptine mesylate
ChEBI ID CHEBI:31487
ChEBI ASCII Name dihydro-alpha-ergocryptine mesylate
Definition The methanesulfonic acid salt of dihydro-α-ergocryptine.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formulae C32H43N5O5.CH4O3S
C33H47N5O8S
Net Charge 0
Average Mass 673.82000
Monoisotopic Mass 673.31453
InChI InChI=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
InChIKey TZGKQIBPZOZAKF-PJLVGBPESA-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](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
ChEBI Ontology
Outgoing 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 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 Sources
9,10-dihydro-α-ergocryptine mesylate ChEBI
9,10-dihydro-α-ergocryptine methanesulfonate ChEBI
9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate KEGG COMPOUND
Dihydro-alpha-ergocryptine mesylate KEGG COMPOUND
dihydro-α-ergocryptine methanesulfonate ChEBI
Manual Xref Database
C13167 KEGG COMPOUND
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Registry Numbers Types Sources
14271-05-7 CAS Registry Number ChemIDplus
3894872 Beilstein Registry Number Beilstein
Last Modified
02 August 2010