Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26069
Common Name:	Patuletin
Systematic Name:	3,5,7,3',4'-Pentahydroxy-6-methoxyflavone
RefMet Name:	Patuletin
Synonyms:	6-Methoxyquercetin [PubChem Synonyms]
Exact Mass:	332.0532 (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:	C16H12O8
InChIKey:	JMIFIYIEXODVTO-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1c(cc2c(c(=O)c(c(c3ccc(c(c3)O)O)o2)O)c1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281678
LIPID MAPS ID:	LMPK12112986
CHEBI ID:	75164
HMDB ID:	HMDB0030802
KEGG ID:	C10118
Chemspider ID:	4444997
EPA CompTox DB:	DTXCID50220670
Plant Metabolite Hub(Pmhub):	MS000021395

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