Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23089
Common Name:	Quercetin
Systematic Name:	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
RefMet Name:	Quercetin
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.0427 (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:	C15H10O7
InChIKey:	REFJWTPEDVJJIY-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280343
LIPID MAPS ID:	LMPK12110004
CHEBI ID:	16243
HMDB ID:	HMDB0005794
KEGG ID:	C00389
Chemspider ID:	4444051
NP-MRD ID(NMR):	NP0001060
EPA CompTox DB:	DTXCID60196675
Plant Metabolite Hub(Pmhub):	MS000000023
PhytoHub ID:	PHUB000702

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