MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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quinine

	Properties	Image
MNX_ID	MNXM2862
reference	chebi:137041
formula	C₂₀H₂₅N₂O₂
global charge	1
mol weight	325.432
InChIKey	LOUPRKONTZGTKE-WZBLMQSHSA-O
InChI	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1
SMILES	C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2

MNX internals

InChI (mnx)	InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14-,19-,20+/m0/s1
SMILES (mnx)	[CH2:1]=[CH:3][C@@H:13]1[CH2:12][N:22]2[CH2:9][CH2:7][C@H:14]1[CH2:10][C@H:19]2[C@@H:20]([C:16]1=[CH:6][CH:8]=[N:21][C:18]2=[C:17]1[CH:11]=[C:15]([O:24][CH3:2])[CH:4]=[CH:5]2)[OH:23]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	10
in models (compartimentalized)	8

Similar chemical compounds in external resources
Identifier	Description
CHEBI:137041 chebi:137041 LOUPRKONTZGTKE-WZBLMQSHSA-O	quinine (9R)-9-hydroxy-6'-methoxy-8alpha-cinchonan-1-ium quinine(1+)
sabiork.compound:8698 sabiorkM:8698 LOUPRKONTZGTKE-MYUJHIMRSA-N	Quinine
kegg.drug:D08460 keggD:D08460 LOUPRKONTZGTKE-VOMFEXJBSA-N	Quinine (BAN) Kinder Quinina (TN)
kegg.compound:C06526 keggC:C06526 LOUPRKONTZGTKE-VOMFEXJBSA-N	Quinine (-)-Quinine
hmdb:HMDB0014611 LOUPRKONTZGTKE-WZBLMQSHSA-N	Quinine (-)-Quinine (8S,9R)-Quinine (R)-(-)-Quinine (R)-(6-Methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol (R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol 6'-Methoxycinchonidine 6'-Methoxycinchonine Alphapharm brand OF quinine sulfate Aventis brand OF quinine bisulfate Biquinate Bisulfate, quinine Chinin Chinine Chininum Fawns and mcallan brand OF quinine bisulfate Fawns and mcallan brand OF quinine sulfate Foy brand OF quinine sulfate Hoechst brand OF quinine sulfate Hydrochloride, quinine Innotech brand OF quinine hydrochloride Lafran brand OF quinine hydrochloride Legatrim Myoquin Odan brand OF quinine sulfate Plough brand OF quinine sulfate Prosana brand OF quinine bisulfate Quinamm Quinbisan Quinbisul Quindan Quinimax Quinina Quinine bisulfate Quinine hydrochloride Quinine lafran Quinine sulfate Quinine sulphate Quinine, anhydrous Quinine-odan Quinineanhydrous Quinoctal Quinoline alkaloid Quinson Quinsul Strema Sulfate, quinine Sulphate, quinine Surquina quinine
seed.compound:cpd03936 seedM:cpd03936 LOUPRKONTZGTKE-WZBLMQSHSA-O	Quinine (-)-Quinine chinine quinine
vmhM:quin vmhmetabolite:quin LOUPRKONTZGTKE-LFDRZELQSA-O	Quinine (R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
reactome:R-ALL-3296441 reactomeM:R-ALL-3296441 reactome:R-ALL-549273 reactomeM:R-ALL-549273 reactome:R-ALL-549310 reactomeM:R-ALL-549310 CHEBI:15854 chebi:15854 LOUPRKONTZGTKE-WZBLMQSHSA-N	quinine (-)-Quinine (-)-quinine (8S,9R)-quinine (9R)-6'-methoxy-8alpha-cinchonan-9-ol (R)-(-)-quinine (R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol 6'-methoxycinchonidine Chinin Quinine chinine chininum quinina
metacyc.compound:QUININE metacycM:QUININE LOUPRKONTZGTKE-MYUJHIMRSA-O	quinine chinine
hmdb:HMDB14611 chebi:127176 chebi:15001 chebi:26499 chebi:355947 chebi:569215 chebi:602929 chebi:8723 keggC:M_C06526 keggD:M_D08460 seedM:M_cpd03936 vmhM:M_quin	secondary/obsolete/fantasy identifier