Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24310
Common Name:	Cirsiliol
Systematic Name:	2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
RefMet Name:	Cirsiliol
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.0740 (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:	C17H14O7
InChIKey:	IMEYGBIXGJLUIS-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(c3ccc(c(c3)O)O)o2)c(c1OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	160237
LIPID MAPS ID:	LMPK12111227
CHEBI ID:	3719
HMDB ID:	HMDB0250275
KEGG ID:	C10033
EPA CompTox DB:	DTXCID80110398
Plant Metabolite Hub(Pmhub):	MS000021233

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