Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71540
Common Name:	O-Desmethylquinidine
Systematic Name:	4-[(R)-hydroxy-(5-vinylquinuclidin-2-yl)methyl]quinolin-6-ol
RefMet Name:	O-Desmethylquinidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.1680 (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:	C19H22N2O2
InChIKey:	VJFMSYZSFUWQPZ-BXJNULTDSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Cinchona alkaloids [C0002246]
ClassyFire subclass:	Cinchona alkaloids [C0002246]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=CC1CN2CCC1CC2[C@@H](c1ccnc2ccc(cc12)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	51196
HMDB ID:	HMDB0247073

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