Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37596
Common Name:	3-Hydroxyquinine
Systematic Name:	(3S,4R,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
RefMet Name:	3-Hydroxyquinine
Synonyms:	[PubChem Synonyms]
Exact Mass:	340.1787 (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:	C20H24N2O3
InChIKey:	BSRUJCFCZKMFMB-ZNYHDOEXSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Cinchona alkaloids [C0002246]
ClassyFire subclass:	Cinchona alkaloids [C0002246]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1cc2c(cc[n]c2cc1)[C@@H](O)[C@@H]1C[C@H]2CCN1C[C@]2(O)C=C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441264
CHEBI ID:	17685
HMDB ID:	HMDB0001091
KEGG ID:	C07344
Chemspider ID:	138373
METLIN ID:	2234
MetaCyc ID:	3-HYDROXYQUININE
Plant Metabolite Hub(Pmhub):	MS000019526

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	312.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	65.82 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.43
Molar Refractivity:	98.49
Fraction sp3 Carbons:	0.45
sp3 Carbons:	9

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