Metabolite Tizoxanide glucuronide

Name
Tizoxanide glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
XA8XRC57UL
CAS number
Not Available
Weight
Average: 441.369
Monoisotopic: 441.047814405
Chemical Formula
C16H15N3O10S
InChI Key
UJTOVSZPBVTOMC-VDQYPUQXSA-N
InChI
InChI=1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylic acid
SMILES
O[C@H]1C(OC2=CC=CC=C2C(=O)NC2=NC=C(S2)[N+]([O-])=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05fr-9413300000-b8cd7da8e2e5ca4a3e4a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.4067285
predicted
DarkChem Lite v0.1.0
[M-H]-177.26503
predicted
DeepCCS 1.0 (2019)
[M+H]+209.5720285
predicted
DarkChem Lite v0.1.0
[M+H]+179.39262
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.2539285
predicted
DarkChem Lite v0.1.0
[M+Na]+186.15004
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060643
ChemSpider
35031766
Predicted Properties
PropertyValueSource
Water Solubility0.0958 mg/mLALOGPS
logP-0.31ALOGPS
logP0.26Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.88Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area201.58 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity95.75 m3·mol-1Chemaxon
Polarizability39.69 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon