Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23128
Common Name:	Geraldone
Systematic Name:	7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
RefMet Name:	Geraldone
Synonyms:	[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:	OUMMPAFEQHTYIZ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1cc(ccc1O)c1cc(=O)c2ccc(cc2o1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281618
LIPID MAPS ID:	LMPK12110043
CHEBI ID:	5326
HMDB ID:	HMDB0133330
KEGG ID:	C10047
EPA CompTox DB:	DTXCID90366006
Plant Metabolite Hub(Pmhub):	MS000021238
PhytoHub ID:	PHUB000885

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