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CHEBI:17685 - 3-hydroxyquinine

ChEBI IDCHEBI:17685
ChEBI Name3-hydroxyquinine
Stars
Secondary ChEBI IDsCHEBI:1555, CHEBI:11838
Last Modified23 October 2015
DownloadsMolfile
FormulaC20H24N2O3
Net Charge0
Average Mass340.423
Monoisotopic Mass340.17869
SMILES[H][C@@]1([C@H](O)c2ccnc3ccc(OC)cc23)C[C@@H]2CC[N@@]1C[C@]2(O)C=C
InChIInChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1
InChIKeyBSRUJCFCZKMFMB-YGHPHNMRSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
3-hydroxyquinine (CHEBI:17685) has functional parent quinine (CHEBI:15854)
3-hydroxyquinine (CHEBI:17685) has functional parent quinine(1+) (CHEBI:137041)
3-hydroxyquinine (CHEBI:17685) is a cinchona alkaloid (CHEBI:51323)
3-hydroxyquinine (CHEBI:17685) is conjugate base of 3-hydroxyquininium (CHEBI:58234)
Incoming Relation(s)
3-hydroxyquininium (CHEBI:58234) is conjugate acid of 3-hydroxyquinine (CHEBI:17685)
IUPAC Name 
(8α,9R)-6'-methoxycinchonan-3,9-diol
Synonym  Source
3-HydroxyquinineKEGG COMPOUND
Manual XrefsDatabases
C07344KEGG COMPOUND
Registry NumbersSources
Beilstein:94386Beilstein
CAS:78549-61-8KEGG COMPOUND