RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0040322 | |
---|---|---|
RefMet name | Dicumarol | |
Systematic name | 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one | |
Synonyms | PubChem Synonyms | |
Exact mass | 336.063388 (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 |
Formula | C19H12O6 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 42661 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=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 | |
InChIKey | DOBMPNYZJYQDGZ-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | c1ccc2c(c1)c(c(Cc1c(c3ccccc3oc1=O)O)c(=O)o2)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Polyketides | |
Main Class | Flavonoids | |
Sub Class | Coumarins | |
Distribution of Dicumarol in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Dicumarol | |
External Links | ||
Pubchem CID | 54676038 | |
ChEBI ID | 4513 | |
KEGG ID | C00796 | |
HMDB ID | HMDB0014411 | |
Chemspider ID | 10183330 | |
EPA CompTox | DTXCID50209122 | |
Spectral data for Dicumarol standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |