Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43177
Common Name:	Quinidine
Systematic Name:	(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
RefMet Name:	Quinidine
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-LHHVKLHASA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Cinchona alkaloids [C0002246]
ClassyFire subclass:	Cinchona alkaloids [C0002246]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank 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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441074
CHEBI ID:	28593
HMDB ID:	HMDB0015044
KEGG ID:	C06527
Chemspider ID:	389880
BMRB ID:	bmse000511
Natural Products Atlas ID:	NP009459
NP-MRD ID(NMR):	NP0002764
EPA CompTox DB:	DTXCID40196991

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	303.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.59 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	4.03
Molar Refractivity:	96.52
Fraction sp3 Carbons:	0.45
sp3 Carbons:	9

Human Pathway links:

REACTOME pathways containing this metabolite

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