Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22980
Common Name:	Medicagol
Systematic Name:	3-Hydroxy-8,9-methylenedioxycoumestan
RefMet Name:	Medicagol
Synonyms:	7-Hydroxy-11,12-methylenedioxycoumestan [PubChem Synonyms]
Exact Mass:	296.0321 (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:	C16H8O6
InChIKey:	URMVEUAWRUQHON-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Coumestan flavonoids [PK1209]
SMILES:	c1cc2c(cc1O)oc(=O)c1c3cc4c(cc3oc21)OCO4
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5319322
LIPID MAPS ID:	LMPK12090025
CHEBI ID:	166608
HMDB ID:	HMDB0033831
Chemspider ID:	4477641
EPA CompTox DB:	DTXCID7096048
Plant Metabolite Hub(Pmhub):	MS000196405

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