Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23963
Common Name:	Tricetin 3',4',5'-trimethyl ether
Systematic Name:	5,7-Dihydroxy-3',4',5'-trimethoxyflavone
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.0896 (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:	C18H16O7
InChIKey:	CPCPHNWWTJLXKQ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(cc(c1OC)OC)c1cc(=O)c2c(cc(cc2o1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5379265
LIPID MAPS ID:	LMPK12110880
CHEBI ID:	543745
HMDB ID:	HMDB0037692
Chemspider ID:	4527900
NP-MRD ID(NMR):	NP0024993
Plant Metabolite Hub(Pmhub):	MS000016655

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