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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:25:20 UTC

Update Date

2021-09-14 15:17:59 UTC

HMDB ID

HMDB0060643

Secondary Accession Numbers

HMDB60643

Metabolite Identification

Common Name

Tizoxanide glucuronide

Description

Tizoxanide 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 06151311252D          

 30 32  0  0  1  0            999 V2000
    2.0367    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.9986    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6183   -2.7523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

HMDB0060643
     RDKit          3D
Tizoxanide glucuronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5448   -2.5541    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.8129    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -0.5123    2.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.7818    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    1.3437    0.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    2.6041    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    3.4140    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    4.8369    1.7305 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0201    5.4474    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    5.5734    0.9065 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1468    2.2579    2.5445 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.6552    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -4.0519    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -4.9706    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -4.5499   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -3.2101   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.2476    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.9460    0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -0.4010   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.5270   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.7593   -2.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7097    1.3887   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.6793   -3.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.6791   -4.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.5168   -1.6768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2859    1.7112   -2.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.6938   -0.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7908    1.2804    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.4329    0.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8398   -0.3238    1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.4049    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.0603    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -4.4389    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -6.0319    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -5.2327   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -2.8865   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.0728   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -0.2636   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.5519   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    2.5212   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    1.7905   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.2888   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.5970    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    1.3788    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.9719    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 11  4  1  0
 17 12  1  0
 29 19  1  0
  3 31  1  0
  6 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 21 38  1  6
 24 39  1  0
 25 40  1  1
 26 41  1  0
 27 42  1  6
 28 43  1  0
 29 44  1  1
 30 45  1  0
M  CHG  2   8   1  10  -1
M  END

  Mrv0541 06151311252D          

 30 32  0  0  1  0            999 V2000
    2.0367    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.9986    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6183   -2.7523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
HMDB0060643

> <DATABASE_NAME>
hmdb

> <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_KEY>
UJTOVSZPBVTOMC-VDQYPUQXSA-N

> <FORMULA>
C16H15N3O10S

> <MOLECULAR_WEIGHT>
441.369

> <EXACT_MASS>
441.047814405

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61842035062102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.26279469100000025

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.42272395585743

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8873897181327486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270483139813

> <JCHEM_POLAR_SURFACE_AREA>
204.25999999999996

> <JCHEM_REFRACTIVITY>
96.75049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060643
     RDKit          3D
Tizoxanide glucuronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5448   -2.5541    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.8129    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -0.5123    2.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.7818    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    1.3437    0.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    2.6041    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    3.4140    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    4.8369    1.7305 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0201    5.4474    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    5.5734    0.9065 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1468    2.2579    2.5445 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.6552    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -4.0519    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -4.9706    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -4.5499   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -3.2101   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.2476    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.9460    0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -0.4010   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.5270   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.7593   -2.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7097    1.3887   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.6793   -3.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.6791   -4.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.5168   -1.6768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2859    1.7112   -2.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.6938   -0.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7908    1.2804    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.4329    0.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8398   -0.3238    1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.4049    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.0603    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -4.4389    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -6.0319    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -5.2327   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -2.8865   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.0728   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -0.2636   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.5519   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    2.5212   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    1.7905   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.2888   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.5970    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    1.3788    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.9719    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 11  4  1  0
 17 12  1  0
 29 19  1  0
  3 31  1  0
  6 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 21 38  1  6
 24 39  1  0
 25 40  1  1
 26 41  1  0
 27 42  1  6
 28 43  1  0
 29 44  1  1
 30 45  1  0
M  CHG  2   8   1  10  -1
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  O   UNK     0       3.802   6.815   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.468   6.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.468   4.505   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.802   3.735   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   6.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803   6.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.136   1.425   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.803   1.425   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.049  -1.020   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.573  -2.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.033  -2.485   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       6.557  -1.020   0.000  0.00  0.00           S+0
HETATM   19  N   UNK     0       6.128  -3.731   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       6.754  -5.138   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       4.596  -3.570   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.135   3.735   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.199   4.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.199   6.045   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.533   6.815   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.135   6.815   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.135   8.355   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.533   3.735   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.866   4.505   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.533   2.195   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    2   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0060643
HETATM    1  O1  UNL     1       3.545  -2.554   2.695  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.650  -1.813   1.940  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.898  -0.512   2.190  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.495   0.782   1.806  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.687   1.344   0.975  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.520   2.604   0.845  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.268   3.414   1.660  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.285   4.837   1.731  1.00  0.00           N1+
HETATM    9  O2  UNL     1       3.020   5.447   2.526  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.477   5.573   0.907  1.00  0.00           O1-
HETATM   11  S1  UNL     1       3.147   2.258   2.544  1.00  0.00           S  
HETATM   12  C5  UNL     1       1.786  -2.655   1.179  1.00  0.00           C  
HETATM   13  C6  UNL     1       2.048  -4.052   1.247  1.00  0.00           C  
HETATM   14  C7  UNL     1       1.313  -4.971   0.540  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.296  -4.550  -0.259  1.00  0.00           C  
HETATM   16  C9  UNL     1       0.040  -3.210  -0.327  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.765  -2.248   0.377  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.443  -0.946   0.255  1.00  0.00           O  
HETATM   19  C11 UNL     1      -0.571  -0.401  -0.495  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.105   0.527  -1.453  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.165   0.759  -2.326  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.710   1.389  -3.585  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.485   1.679  -3.839  1.00  0.00           O  
HETATM   24  O7  UNL     1      -1.660   1.679  -4.551  1.00  0.00           O  
HETATM   25  C14 UNL     1      -2.288   1.517  -1.677  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.286   1.711  -2.616  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.756   0.694  -0.490  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.791   1.280   0.200  1.00  0.00           O  
HETATM   29  C16 UNL     1      -1.540   0.433   0.367  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.840  -0.324   1.498  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.746  -0.405   2.939  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.810   3.060   0.113  1.00  0.00           H  
HETATM   33  H3  UNL     1       2.843  -4.439   1.865  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.530  -6.032   0.607  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.304  -5.233  -0.830  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.765  -2.887  -0.963  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.228  -1.073  -1.060  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.566  -0.264  -2.587  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.201   2.552  -4.539  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.928   2.521  -1.366  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.144   1.791  -2.101  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.083  -0.289  -0.904  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.515   0.597   0.368  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.094   1.379   0.678  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.559  -0.972   1.253  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   31
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    7   32
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   12   13   13   17
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18
CONECT   18   19
CONECT   19   20   29   37
CONECT   20   21
CONECT   21   22   25   38
CONECT   22   23   23   24
CONECT   24   39
CONECT   25   26   27   40
CONECT   26   41
CONECT   27   28   29   42
CONECT   28   43
CONECT   29   30   44
CONECT   30   45
END

HMDB0060643
     RDKit          3D
Tizoxanide glucuronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5448   -2.5541    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.8129    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -0.5123    2.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.7818    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    1.3437    0.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    2.6041    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    3.4140    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    4.8369    1.7305 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0201    5.4474    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    5.5734    0.9065 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1468    2.2579    2.5445 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.6552    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -4.0519    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -4.9706    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -4.5499   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -3.2101   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.2476    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.9460    0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -0.4010   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.5270   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    0.7593   -2.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7097    1.3887   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.6793   -3.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.6791   -4.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.5168   -1.6768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2859    1.7112   -2.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.6938   -0.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7908    1.2804    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.4329    0.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8398   -0.3238    1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.4049    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.0603    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -4.4389    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -6.0319    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -5.2327   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -2.8865   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.0728   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -0.2636   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.5519   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    2.5212   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    1.7905   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.2888   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.5970    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    1.3788    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.9719    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 11  4  1  0
 17 12  1  0
 29 19  1  0
  3 31  1  0
  6 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 21 38  1  6
 24 39  1  0
 25 40  1  1
 26 41  1  0
 27 42  1  6
 28 43  1  0
 29 44  1  1
 30 45  1  0
M  CHG  2   8   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₅N₃O₁₀S

Average Molecular Weight

441.369

Monoisotopic Molecular Weight

441.047814405

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 Number

Not 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 Key

UJTOVSZPBVTOMC-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060643)

Organ

Kidney (HMDB: HMDB0060643)
Liver (HMDB: HMDB0060643)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060643)

Cellular substructure

Cytoplasm (HMDB: HMDB0060643)

Source

Endogenous

Endogenous (HMDB: HMDB0060643)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	0.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.75 m³·mol⁻¹	ChemAxon
Polarizability	39.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.982	31661259
DarkChem	[M-H]-	191.709	31661259
DeepCCS	[M+H]+	179.393	30932474
DeepCCS	[M-H]-	177.265	30932474
DeepCCS	[M-2H]-	210.504	30932474
DeepCCS	[M+Na]+	186.15	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	196.9	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tizoxanide glucuronide	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	5099.0	Standard polar	33892256
Tizoxanide glucuronide	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	3513.0	Standard non polar	33892256
Tizoxanide glucuronide	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	4039.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tizoxanide glucuronide,1TMS,isomer #1	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]1O	3754.3	Semi standard non polar	33892256
Tizoxanide glucuronide,1TMS,isomer #2	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	3745.6	Semi standard non polar	33892256
Tizoxanide glucuronide,1TMS,isomer #3	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]1O	3744.2	Semi standard non polar	33892256
Tizoxanide glucuronide,1TMS,isomer #4	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	3728.4	Semi standard non polar	33892256
Tizoxanide glucuronide,1TMS,isomer #5	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-])S1	3637.7	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #1	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@@H](O)[C@@H]1O	3689.7	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #10	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@H](O)[C@@H](O)[C@@H]1O	3568.3	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #2	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@H]1O	3699.6	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #3	C[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	3701.2	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #4	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)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3585.5	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #5	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	3686.4	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #6	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	3691.0	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #7	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@H](O)[C@H]1O	3576.3	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #8	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@@H]1O	3664.4	Semi standard non polar	33892256
Tizoxanide glucuronide,2TMS,isomer #9	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)O[C@H](C(=O)O)[C@H]1O	3576.6	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #1	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@@H](O[Si](C)(C)C)[C@@H]1O	3691.5	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #10	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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3556.9	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #2	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@@H](O)[C@@H]1O[Si](C)(C)C	3702.6	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #3	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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3582.3	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #4	C[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)C	3696.6	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #5	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@H](O[Si](C)(C)C)[C@H]1O	3594.5	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #6	C[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	3587.7	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #7	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@@H]1O[Si](C)(C)C	3678.3	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #8	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@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3578.0	Semi standard non polar	33892256
Tizoxanide glucuronide,3TMS,isomer #9	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@H](O)[C@H]1O[Si](C)(C)C	3574.5	Semi standard non polar	33892256
Tizoxanide glucuronide,4TMS,isomer #1	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@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3723.5	Semi standard non polar	33892256
Tizoxanide glucuronide,4TMS,isomer #2	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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3597.7	Semi standard non polar	33892256
Tizoxanide glucuronide,4TMS,isomer #3	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@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3615.1	Semi standard non polar	33892256
Tizoxanide glucuronide,4TMS,isomer #4	C[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)C	3607.5	Semi standard non polar	33892256
Tizoxanide glucuronide,4TMS,isomer #5	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@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3588.3	Semi standard non polar	33892256
Tizoxanide glucuronide,5TMS,isomer #1	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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3624.7	Semi standard non polar	33892256
Tizoxanide glucuronide,5TMS,isomer #1	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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3345.7	Standard non polar	33892256
Tizoxanide glucuronide,5TMS,isomer #1	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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4089.4	Standard polar	33892256
Tizoxanide glucuronide,1TBDMS,isomer #1	CC(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]1O	3984.6	Semi standard non polar	33892256
Tizoxanide glucuronide,1TBDMS,isomer #2	CC(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	3964.0	Semi standard non polar	33892256
Tizoxanide glucuronide,1TBDMS,isomer #3	CC(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]1O	3984.6	Semi standard non polar	33892256
Tizoxanide glucuronide,1TBDMS,isomer #4	CC(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	3986.8	Semi standard non polar	33892256
Tizoxanide glucuronide,1TBDMS,isomer #5	CC(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-])S1	3883.5	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #1	CC(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	4138.9	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #10	CC(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	4022.7	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #2	CC(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]1O	4116.5	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #3	CC(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	4115.0	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #4	CC(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]1O	4024.8	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #5	CC(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)C	4127.9	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #6	CC(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)C	4103.9	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #7	CC(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	4007.8	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #8	CC(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	4111.7	Semi standard non polar	33892256
Tizoxanide glucuronide,2TBDMS,isomer #9	CC(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]1O	4014.2	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #1	CC(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	4254.4	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #10	CC(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	4160.7	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #2	CC(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)C	4283.0	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #3	CC(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	4201.2	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #4	CC(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)C	4254.7	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #5	CC(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]1O	4173.2	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #6	CC(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	4169.5	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #7	CC(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)C	4233.6	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #8	CC(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)C	4182.4	Semi standard non polar	33892256
Tizoxanide glucuronide,3TBDMS,isomer #9	CC(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)C	4153.1	Semi standard non polar	33892256
Tizoxanide glucuronide,4TBDMS,isomer #1	CC(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)C	4428.8	Semi standard non polar	33892256
Tizoxanide glucuronide,4TBDMS,isomer #2	CC(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]1O	4325.2	Semi standard non polar	33892256
Tizoxanide glucuronide,4TBDMS,isomer #3	CC(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)C	4361.1	Semi standard non polar	33892256
Tizoxanide glucuronide,4TBDMS,isomer #4	CC(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)C	4331.1	Semi standard non polar	33892256
Tizoxanide glucuronide,4TBDMS,isomer #5	CC(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)C	4308.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tizoxanide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9413300000-b8cd7da8e2e5ca4a3e4a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tizoxanide glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00ec-4941046000-63ed9c126ceb01bb423c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tizoxanide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tizoxanide glucuronide 10V, Positive-QTOF	splash10-01b9-0270900000-b658c9053286dde72a26	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tizoxanide glucuronide 20V, Positive-QTOF	splash10-01ba-0691000000-85d34de1d1be43ab5d1b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tizoxanide glucuronide 40V, Positive-QTOF	splash10-00r5-8940000000-f91824bcd9e2c6dad37f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tizoxanide glucuronide 10V, Negative-QTOF	splash10-006x-2203900000-1e0dce80cee816703d95	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tizoxanide glucuronide 20V, Negative-QTOF	splash10-00dl-9305400000-4c473d7730e922675086	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tizoxanide glucuronide 40V, Negative-QTOF	splash10-06s9-9661000000-fdc4ff7e16e6035e3649	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92132084

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tizoxanide glucuronide (HMDB0060643)

MOL for HMDB0060643 (Tizoxanide glucuronide)

3D MOL for HMDB0060643 (Tizoxanide glucuronide)

3D SDF for HMDB0060643 (Tizoxanide glucuronide)

3D-SDF for HMDB0060643 (Tizoxanide glucuronide)

PDB for HMDB0060643 (Tizoxanide glucuronide)

3D PDB for HMDB0060643 (Tizoxanide glucuronide)

SMILES for HMDB0060643 (Tizoxanide glucuronide)

INCHI for HMDB0060643 (Tizoxanide glucuronide)

Structure for HMDB0060643 (Tizoxanide glucuronide)

3D Structure for HMDB0060643 (Tizoxanide glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra