Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24250
Common Name:	Scutellarein 5,6,7,4'-tetramethyl ether
Systematic Name:	5,6,7,4'-Tetramethoxyflavone
Synonyms:	5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one [PubChem Synonyms]
Exact Mass:	342.1103 (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:	C19H18O6
InChIKey:	URSUMOWUGDXZHU-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2OC)OC)OC)o1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	96118
LIPID MAPS ID:	LMPK12111167
CHEBI ID:	34357
HMDB ID:	HMDB0030575
KEGG ID:	C14472
Chemspider ID:	86762
Plant Metabolite Hub(Pmhub):	MS000023737

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