Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44523
Common Name:	Euxanthone
Systematic Name:	1,7-dihydroxy-9H-xanthen-9-one
RefMet Name:	Euxanthone
Synonyms:	[PubChem Synonyms]
Exact Mass:	228.0423 (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:	C13H8O4
InChIKey:	KDXFPEKLLFWHMN-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Xanthones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c2c(c1)oc1ccc(cc1c2=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281631
CHEBI ID:	4946
HMDB ID:	HMDB0030724
KEGG ID:	C10061
Chemspider ID:	4444950
NP-MRD ID(NMR):	NP0035932
EPA CompTox DB:	DTXCID30123438
Plant Metabolite Hub(Pmhub):	MS000021352

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