Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24183
Common Name:	Baicalein 5,6,7-trimethyl ether
Systematic Name:	5,6,7-trimethoxy-2-phenylchromen-4-one
RefMet Name:	Baicalein 5,6,7-trimethyl ether
Synonyms:	[PubChem Synonyms]
Exact Mass:	312.0998 (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:	C18H16O5
InChIKey:	HJNJAUYFFFOFBW-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:	COc1cc2c(c(=O)cc(c3ccccc3)o2)c(c1OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442583
LIPID MAPS ID:	LMPK12111100
CHEBI ID:	2980
HMDB ID:	HMDB0128592
KEGG ID:	C10024
Plant Metabolite Hub(Pmhub):	MS000021227

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