Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22973
Common Name:	Coumestrol
Systematic Name:	3,9-Dihydroxycoumestan
RefMet Name:	Coumestrol
Synonyms:	Cumestrol [PubChem Synonyms]
Exact Mass:	268.0372 (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:	C15H8O5
InChIKey:	ZZIALNLLNHEQPJ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Coumestan flavonoids [PK1209]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc2c(cc1O)oc1c3ccc(cc3oc(=O)c21)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:	5281707
LIPID MAPS ID:	LMPK12090018
CHEBI ID:	3908
HMDB ID:	HMDB0002326
KEGG ID:	C10205
Chemspider ID:	4445024
MetaCyc ID:	CPD-11779
EPA CompTox DB:	DTXCID102399
Plant Metabolite Hub(Pmhub):	MS000004053

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