CHEBI:52251 - quinine sulfate dihydrate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name quinine sulfate dihydrate
ChEBI ID CHEBI:52251
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C40H54N4O10S
Net Charge 0
Average Mass 782.94300
Monoisotopic Mass 782.35607
InChI InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1
InChIKey ZHNFLHYOFXQIOW-LPYZJUEESA-N
SMILES [H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12
ChEBI Ontology
Outgoing quinine sulfate dihydrate (CHEBI:52251) has part quinine sulfate (CHEBI:52250)
quinine sulfate dihydrate (CHEBI:52251) is a hydrate (CHEBI:35505)
IUPAC Name
bis[(8α,9R)-6'-methoxycinchonan-9-ol] sulfate dihydrate
Synonyms Sources
6'-Methoxycinchonan-9-ol sulfate dihydrate, (8α,9R)-,(2:1) (salt) ChemIDplus
Cinchonan-9-ol, 6'-methoxy-, (8α,9R)-, sulfate(2:1) (salt), dihydrate ChemIDplus
Qualaquin ChemIDplus
Manual Xrefs Databases
D02262 KEGG DRUG
DB00468 DrugBank
View more database links
Registry Numbers Types Sources
6113937 Beilstein Registry Number Beilstein
6119-70-6 CAS Registry Number ChemIDplus
Last Modified
25 March 2009