Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42816
Common Name:	Quinine
Systematic Name:	(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
RefMet Name:	Quinine
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.1838 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H24N2O2
InChIKey:	LOUPRKONTZGTKE-WZBLMQSHSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Cinchona alkaloids [C0002246]
ClassyFire subclass:	Cinchona alkaloids [C0002246]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2ccc(cc12)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3034034
CHEBI ID:	15854
HMDB ID:	HMDB0014611
KEGG ID:	C06526
Chemspider ID:	84989
MetaCyc ID:	QUININE
Natural Products Atlas ID:	NP000031
NP-MRD ID(NMR):	NP0010219
EPA CompTox DB:	DTXCID40196991
Plant Metabolite Hub(Pmhub):	MS000001721

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y