RefMet Compound Details

Created with Raphaƫl 2.1.0OOOHOOOH
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0040322
RefMet nameDicumarol
Systematic name4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one
SynonymsPubChem Synonyms
Exact mass336.063388 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC19H12O6View other entries in RefMet with this formula
Molecular descriptors
Molfile42661 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
InChIKeyDOBMPNYZJYQDGZ-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESc1ccc2c(c1)c(c(Cc1c(c3ccccc3oc1=O)O)c(=O)o2)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPolyketides
Main ClassFlavonoids
Sub ClassCoumarins
Distribution of Dicumarol in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Dicumarol
External Links
Pubchem CID54676038
ChEBI ID4513
KEGG IDC00796
HMDB IDHMDB0014411
Chemspider ID10183330
EPA CompToxDTXCID50209122
Spectral data for Dicumarol standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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