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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-1904000000-1a1a8d86c837c4f240e5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-428c2949be2002e9fd5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-9238000000-0d33cf2c373d1d03ec77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0cdi-0659000000-b7465cc082942546e977
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-4920000000-b9bf887444898bbaeb72
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ds-2941000000-628eb99f1323ffb80d5a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M-H]-173.49577
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+H]+175.85378
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61938
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013881
ChemSpider
48060783
ChEMBL
CHEMBL3544588
ZINC
ZINC000005159745
Predicted Properties
PropertyValueSource
Water Solubility0.0189 mg/mLALOGPS
logP2.88ALOGPS
logP2.44Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.39Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.83 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity88.84 m3·mol-1Chemaxon
Polarizability32.93 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon