Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24737
Common Name:	Galangin 3-methyl ether
Systematic Name:	5,7-Dihydroxy-3-methoxyflavone
RefMet Name:	3-O-Methylgalangin
Synonyms:	3-Methylgalangin [PubChem Synonyms]
Exact Mass:	284.0685 (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:	C16H12O5
InChIKey:	LYISDADPVOHJBJ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1c(=O)c2c(cc(cc2oc1c1ccccc1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281946
LIPID MAPS ID:	LMPK12111654
CHEBI ID:	1602
HMDB ID:	HMDB0029522
KEGG ID:	C11577
Chemspider ID:	4445223
Plant Metabolite Hub(Pmhub):	MS000022417
PhytoHub ID:	PHUB000692

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