Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27986
Common Name:	Khellin
Systematic Name:	4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
RefMet Name:	Khellin
Synonyms:	[PubChem Synonyms]
Exact Mass:	260.0685 (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:	C14H12O5
InChIKey:	HSMPDPBYAYSOBC-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Benzopyranoids [PK1311]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(=O)c2c(c3ccoc3c(c2o1)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3828
LIPID MAPS ID:	LMPK13110001
CHEBI ID:	6133
HMDB ID:	HMDB0253797
KEGG ID:	C09010
BMRB ID:	bmse000751
NP-MRD ID(NMR):	NP0002895
EPA CompTox DB:	DTXCID7025267
Plant Metabolite Hub(Pmhub):	MS000004937

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