Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23882
Common Name:	Chrysoeriol
Systematic Name:	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
RefMet Name:	Chrysoeriol
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.0634 (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:	C16H12O6
InChIKey:	SCZVLDHREVKTSH-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(ccc1O)c1cc(=O)c2c(cc(cc2o1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280666
LIPID MAPS ID:	LMPK12110799
CHEBI ID:	16514
HMDB ID:	HMDB0030667
KEGG ID:	C04293
Chemspider ID:	4444263
NP-MRD ID(NMR):	NP0024989
Plant Metabolite Hub(Pmhub):	MS000010314

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