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 | |
---|
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 | 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=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 |
---|
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 | |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative 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 |
|
---|
| GC-MS SpectraSpectrum 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 SpectraSpectrum 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 SpectraSpectrum 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 |
|
---|