Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:50:02 UTC |
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Update Date | 2021-09-14 15:40:21 UTC |
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HMDB ID | HMDB0061133 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Clofazimine glucuronide |
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Description | Clofazimine glucuronide is a metabolite of clofazimine. Clofazimine is a fat-soluble riminophenazine dye used in combination with rifampicin and dapsone as multidrug therapy (MDT) for the treatment of leprosy. It has been used investigationally in combination with other antimycobacterial drugs to treat Mycobacterium avium infections in AIDS patients and Mycobacterium avium paratuberculosis infection in Crohn's disease patients. (Wikipedia) |
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Structure | CC(COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1 InChI=1S/C33H30Cl2N4O7/c1-17(16-45-33-30(42)28(40)29(41)31(46-33)32(43)44)36-24-15-27-25(14-23(24)37-20-10-6-18(34)7-11-20)38-22-4-2-3-5-26(22)39(27)21-12-8-19(35)9-13-21/h2-15,17,28-31,33,37,40-42H,16H2,1H3,(H,43,44)/b36-24+/t17?,28-,29-,30+,31-,33?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H30Cl2N4O7 |
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Average Molecular Weight | 665.52 |
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Monoisotopic Molecular Weight | 664.149154748 |
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IUPAC Name | (2S,3S,4S,5R)-6-(2-{[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin-2-ylidene]amino}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R)-6-(2-{[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]phenazin-2-ylidene]amino}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C33H30Cl2N4O7/c1-17(16-45-33-30(42)28(40)29(41)31(46-33)32(43)44)36-24-15-27-25(14-23(24)37-20-10-6-18(34)7-11-20)38-22-4-2-3-5-26(22)39(27)21-12-8-19(35)9-13-21/h2-15,17,28-31,33,37,40-42H,16H2,1H3,(H,43,44)/b36-24+/t17?,28-,29-,30+,31-,33?/m0/s1 |
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InChI Key | YJJBZADWPTXVOZ-DDXRKAPGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Pyrroloindoles |
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Direct Parent | Pyrroloindoles |
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Alternative Parents | |
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Substituents | - Pyrroloindole
- Hydroxyindole
- 3-alkylindole
- Indole
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Acetamide
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Ether
- Azacycle
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9210501000-f339cf9f0f786545e573 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofazimine glucuronide GC-MS (TMS_3_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 10V, Positive-QTOF | splash10-00rb-0000329000-735a213cca2a1430544b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 20V, Positive-QTOF | splash10-022l-0209731000-06d6e178c94572b13453 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 40V, Positive-QTOF | splash10-00dl-4207900000-ec9bad2cd6694f83510d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 10V, Negative-QTOF | splash10-03xr-2300309000-3dc680b774c10586656c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 20V, Negative-QTOF | splash10-002k-6900606000-0411f9ba9cbddc1fc3f0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 40V, Negative-QTOF | splash10-0bud-9500400000-7e0633735c47732f548d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 10V, Negative-QTOF | splash10-03di-0100109000-bc824a1319215f9d1d22 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 20V, Negative-QTOF | splash10-0a4i-2100915000-7b965ae7c2beaf6fdb29 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 40V, Negative-QTOF | splash10-0540-9100310000-e2f0f1912b9c0d44c3e5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 10V, Positive-QTOF | splash10-00kb-0000209000-9bd71f98bb62441101ab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 20V, Positive-QTOF | splash10-00di-0100923000-56c8e0bcaef315130532 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofazimine glucuronide 40V, Positive-QTOF | splash10-0089-1000910000-b2e513de0d1739a7c5c1 | 2021-09-24 | Wishart Lab | View Spectrum |
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