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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 18:25:20 UTC
Update Date2021-09-14 15:17:59 UTC
HMDB IDHMDB0060643
Secondary Accession Numbers
  • HMDB60643
Metabolite Identification
Common NameTizoxanide glucuronide
DescriptionTizoxanide glucuronide is a metabolite of nitazoxanide. Nitazoxanide, also known by the brand names Alinia and Annita (and by Daxon, Dexidex, Kidonax, Mitafar, Pacovanton, and Paramix in Mexico, by Nitax, Zox, Nitazox, Niazid and Toza in Bangladesh) is a synthetic nitrothiazolyl-salicylamide derivative and an antiprotozoal agent. Nitazoxanide is a light yellow crystalline powder. It is poorly soluble in ethanol and practically insoluble in water. (Wikipedia)
Structure
Data?1563866086
SynonymsNot Available
Chemical FormulaC16H15N3O10S
Average Molecular Weight441.369
Monoisotopic Molecular Weight441.047814405
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
Traditional Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
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
InChI Identifier
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
InChI KeyUJTOVSZPBVTOMC-VDQYPUQXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassDibenzazepines
Direct ParentDibenzazepines
Alternative Parents
Substituents
  • Dibenzazepine
  • Azepine
  • Benzenoid
  • Carbonic acid derivative
  • Secondary alcohol
  • Urea
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.096 g/LALOGPS
logP-0.31ALOGPS
logP0.26ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area204.26 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.75 m³·mol⁻¹ChemAxon
Polarizability39.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+198.98231661259
DarkChem[M-H]-191.70931661259
DeepCCS[M+H]+179.39330932474
DeepCCS[M-H]-177.26530932474
DeepCCS[M-2H]-210.50430932474
DeepCCS[M+Na]+186.1530932474
AllCCS[M+H]+194.232859911
AllCCS[M+H-H2O]+192.032859911
AllCCS[M+NH4]+196.332859911
AllCCS[M+Na]+196.932859911
AllCCS[M-H]-188.132859911
AllCCS[M+Na-2H]-188.232859911
AllCCS[M+HCOO]-188.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tizoxanide glucuronideO[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)=O5099.0Standard polar33892256
Tizoxanide glucuronideO[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)=O3513.0Standard non polar33892256
Tizoxanide glucuronideO[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)=O4039.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tizoxanide glucuronide,1TMS,isomer #1C[Si](C)(C)O[C@H]1C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3754.3Semi standard non polar33892256
Tizoxanide glucuronide,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@H]1O3745.6Semi standard non polar33892256
Tizoxanide glucuronide,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@H]1O3744.2Semi standard non polar33892256
Tizoxanide glucuronide,1TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O)[C@@H]1O3728.4Semi standard non polar33892256
Tizoxanide glucuronide,1TMS,isomer #5C[Si](C)(C)N(C(=O)C1=CC=CC=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=NC=C([N+](=O)[O-])S13637.7Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3689.7Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3568.3Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C)[C@H]1O3699.6Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@H]1O3701.2Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #4C[Si](C)(C)O[C@H]1C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3585.5Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3686.4Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@H]1O[Si](C)(C)C3691.0Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #7C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O)[C@H]1O3576.3Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3664.4Semi standard non polar33892256
Tizoxanide glucuronide,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)O[C@H](C(=O)O)[C@H]1O3576.6Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3691.5Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3556.9Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3702.6Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3582.3Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C3696.6Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3594.5Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)O[C@H](C(=O)O)[C@H]1O3587.7Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3678.3Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3578.0Semi standard non polar33892256
Tizoxanide glucuronide,3TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3574.5Semi standard non polar33892256
Tizoxanide glucuronide,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3723.5Semi standard non polar33892256
Tizoxanide glucuronide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3597.7Semi standard non polar33892256
Tizoxanide glucuronide,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3615.1Semi standard non polar33892256
Tizoxanide glucuronide,4TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C3607.5Semi standard non polar33892256
Tizoxanide glucuronide,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3588.3Semi standard non polar33892256
Tizoxanide glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3624.7Semi standard non polar33892256
Tizoxanide glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3345.7Standard non polar33892256
Tizoxanide glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C4089.4Standard polar33892256
Tizoxanide glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3984.6Semi standard non polar33892256
Tizoxanide glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@H]1O3964.0Semi standard non polar33892256
Tizoxanide glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@H]1O3984.6Semi standard non polar33892256
Tizoxanide glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O)[C@@H]1O3986.8Semi standard non polar33892256
Tizoxanide glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=NC=C([N+](=O)[O-])S13883.5Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4138.9Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4022.7Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4116.5Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@H]1O4115.0Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4024.8Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4127.9Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4103.9Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4007.8Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4111.7Semi standard non polar33892256
Tizoxanide glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4014.2Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4254.4Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4160.7Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4283.0Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4201.2Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4254.7Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4173.2Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O4169.5Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4233.6Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4182.4Semi standard non polar33892256
Tizoxanide glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4153.1Semi standard non polar33892256
Tizoxanide glucuronide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)NC2=NC=C([N+](=O)[O-])S2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4428.8Semi standard non polar33892256
Tizoxanide glucuronide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4325.2Semi standard non polar33892256
Tizoxanide glucuronide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4361.1Semi standard non polar33892256
Tizoxanide glucuronide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4331.1Semi standard non polar33892256
Tizoxanide glucuronide,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=CC=C2C(=O)N(C2=NC=C([N+](=O)[O-])S2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4308.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tizoxanide glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9413300000-b8cd7da8e2e5ca4a3e4a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tizoxanide glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-00ec-4941046000-63ed9c126ceb01bb423c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tizoxanide glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tizoxanide glucuronide 10V, Positive-QTOFsplash10-01b9-0270900000-b658c9053286dde72a262017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tizoxanide glucuronide 20V, Positive-QTOFsplash10-01ba-0691000000-85d34de1d1be43ab5d1b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tizoxanide glucuronide 40V, Positive-QTOFsplash10-00r5-8940000000-f91824bcd9e2c6dad37f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tizoxanide glucuronide 10V, Negative-QTOFsplash10-006x-2203900000-1e0dce80cee816703d952017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tizoxanide glucuronide 20V, Negative-QTOFsplash10-00dl-9305400000-4c473d7730e9226750862017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tizoxanide glucuronide 40V, Negative-QTOFsplash10-06s9-9661000000-fdc4ff7e16e6035e36492017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92132084
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available