Metabolite S-4'-Hydroxywarfarin
- Name
- S-4'-Hydroxywarfarin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 324.332
Monoisotopic: 324.099773615 - Chemical Formula
- C19H16O5
- InChI Key
- RRZWAMPDGRWRPF-OAHLLOKOSA-N
- InChI
- InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3/t15-/m1/s1
- IUPAC Name
- 4-hydroxy-3-[(1R)-1-(4-hydroxyphenyl)-3-oxobutyl]-2H-chromen-2-one
- SMILES
- [H][C@@](CC(C)=O)(C1=CC=C(O)C=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
- Reactions
- Warfarin S-4'-Hydroxywarfarin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M-H]- 173.49577 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+H]+ 175.85378 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61938 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013881
- ChemSpider
- 48060783
- ChEMBL
- CHEMBL3544588
- ZINC
- ZINC000005159745
- Predicted Properties
Property Value Source Water Solubility 0.0189 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.44 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 5.39 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.84 m3·mol-1 Chemaxon Polarizability 32.93 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