Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26073
Common Name:	Axillarin
Systematic Name:	3,6-Dimethoxy-5,7,3',4'-tetrahydroxyflavone
RefMet Name:	Axillarin
Synonyms:	Quercetagetin 3,6-dimethyl ether [PubChem Synonyms]
Exact Mass:	346.0689 (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:	C17H14O8
InChIKey:	KIGVXRGRNLQNNI-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:	COc1c(cc2c(c1O)c(=O)c(c(c1ccc(c(c1)O)O)o2)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281603
LIPID MAPS ID:	LMPK12112990
CHEBI ID:	2941
HMDB ID:	HMDB0130270
KEGG ID:	C10021
EPA CompTox DB:	DTXCID40122331
Plant Metabolite Hub(Pmhub):	MS000021225

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