Metabolite R-8-Hydroxywarfarin

Name
R-8-Hydroxywarfarin
Description
Not Available
Structure
Synonyms
Not Available
UNII
B17XQ0EE0Y
CAS number
Not Available
Weight
Average: 324.332
Monoisotopic: 324.099773615
Chemical Formula
C19H16O5
InChI Key
BHBOXPNWDGYJNB-CQSZACIVSA-N
InChI
InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3/t14-/m1/s1
IUPAC Name
4,8-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one
SMILES
[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C(O)=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-2905000000-ee290925550fdae6efe5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-f2d3951b0f321e6d2246
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0539000000-e080fbe460b68e2735dc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9486000000-d8fe54f531c6ad3fcbb3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-2790000000-605b4f170b9f9e57abac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufv-4890000000-c61055faefffab3e9637
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.84358
predicted
DeepCCS 1.0 (2019)
[M+H]+176.20155
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.68596
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013885
ChemSpider
32815445
ChEBI
175133
ChEMBL
CHEMBL3544607
ZINC
ZINC000005159760
Predicted Properties
PropertyValueSource
Water Solubility0.0514 mg/mLALOGPS
logP2.92ALOGPS
logP3.09Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)5.34Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.83 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity88.84 m3·mol-1Chemaxon
Polarizability32.82 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon