Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23001
Common Name:	Wedelolactone
Systematic Name:	1,8,9-Trihydroxy-3-methoxycoumestan
RefMet Name:	Wedelolactone
Synonyms:	5,11,12-Trihydroxy-7-methoxycoumestan [PubChem Synonyms]
Exact Mass:	314.0427 (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:	C16H10O7
InChIKey:	XQDCKJKKMFWXGB-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Coumestan flavonoids [PK1209]
SMILES:	COc1cc(c2c(c1)oc(=O)c1c3cc(c(cc3oc21)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281813
LIPID MAPS ID:	LMPK12090046
CHEBI ID:	10037
HMDB ID:	HMDB0259891
KEGG ID:	C10541
EPA CompTox DB:	DTXCID20122899
Plant Metabolite Hub(Pmhub):	MS000021709

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