Metabolite (E)-dehydrowarfarin
- Name
- (E)-dehydrowarfarin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 370456X8MG
- CAS number
- Not Available
- Weight
- Average: 306.3121
Monoisotopic: 306.089208936 - Chemical Formula
- C19H14O4
- InChI Key
- SWIPQYPHTPMNLK-RVDMUPIBSA-N
- InChI
- InChI=1S/C19H14O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-11,21H,1H3/b15-11+
- IUPAC Name
- 4-hydroxy-3-(3-oxo-1-phenylbut-1-en-1-yl)-2H-chromen-2-one
- SMILES
- CC(=O)\C=C(/C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
- Reactions
- Warfarin R-10(R)-Hydroxywarfarin and R-10(S)-Hydroxywarfarin
- R-10(S)-Hydroxywarfarin (E)-dehydrowarfarin and (Z)-dehydrowarfarin
- R-10(R)-Hydroxywarfarin (E)-dehydrowarfarin and (Z)-dehydrowarfarin
- Warfarin R-10(R)-Hydroxywarfarin and R-10(S)-Hydroxywarfarin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.496921 predictedDarkChem Lite v0.1.0 [M-H]- 164.30864 predictedDeepCCS 1.0 (2019) [M+H]+ 183.342121 predictedDarkChem Lite v0.1.0 [M+H]+ 166.66681 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.671921 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.26454 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060575
- ChemSpider
- 20135725
- ChEMBL
- CHEMBL3245361
- ZINC
- ZINC000001565262
- Predicted Properties
Property Value Source Water Solubility 0.0141 mg/mL ALOGPS logP 2.73 ALOGPS logP 2.84 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 5.64 Chemaxon pKa (Strongest Basic) -6.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 87.69 m3·mol-1 Chemaxon Polarizability 31.74 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon