Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201126
Common Name:	4-Hydroxyquinoline
Systematic Name:	1H-quinolin-4-one
RefMet Name:	4-Hydroxyquinoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	145.0528 (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:	C9H7NO
InChIKey:	PMZDQRJGMBOQBF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Quinolones and derivatives
ClassyFire direct parent:	Hydroquinolones
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(=O)cc[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	69141
CHEBI ID:	155900
HMDB ID:	HMDB0246466
KEGG ID:	C06343
Chemspider ID:	11257457
Plant Metabolite Hub(Pmhub):	MS000008018

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