Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42661
Common Name:	Dicumarol
Systematic Name:	4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one
RefMet Name:	Dicumarol
Synonyms:	[PubChem Synonyms]
Exact Mass:	336.0634 (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:	C19H12O6
InChIKey:	DOBMPNYZJYQDGZ-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Hydroxycoumarins [C0002908]
ClassyFire direct parent:	4-hydroxycoumarins [C0002907]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(c(Cc1c(c3ccccc3oc1=O)O)c(=O)o2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54676038
CHEBI ID:	4513
HMDB ID:	HMDB0014411
KEGG ID:	C00796
Chemspider ID:	10183330
EPA CompTox DB:	DTXCID50209122
Plant Metabolite Hub(Pmhub):	MS000000950

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