Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	138389
Common Name:	5,7-Dihydroxy-2-(4-Methoxyphenyl)Chroman-4-One
Systematic Name:	5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	286.0841 (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:	C16H14O5
InChIKey:	HMUJXQRRKBLVOO-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	O-methylated flavonoids [C0002585]
ClassyFire direct parent:	4'-O-methylated flavonoids [C0002596]
SMILES:	COc1ccc(cc1)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:	5118250
HMDB ID:	HMDB0253690
CHEMBL ID:	CHEMBL485252
Plant Metabolite Hub(Pmhub):	MS000010463

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