Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:00:53 UTC |
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Update Date | 2021-09-14 14:59:54 UTC |
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HMDB ID | HMDB0014029 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methylhydroxygliclazide |
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Description | Methylhydroxygliclazide is only found in individuals that have used or taken Gliclazide. Methylhydroxygliclazide is a metabolite of Gliclazide. Methylhydroxygliclazide belongs to the family of Benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
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Structure | OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1 InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20) |
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Synonyms | Value | Source |
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Hydroxygliclazide, (cis)-isomer | HMDB | Hydroxygliclazide | HMDB | N-[4-(Hydroxymethyl)benzenesulfonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidate | HMDB | N-[4-(Hydroxymethyl)benzenesulphonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidate | HMDB | N-[4-(Hydroxymethyl)benzenesulphonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidic acid | HMDB |
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Chemical Formula | C15H21N3O4S |
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Average Molecular Weight | 339.41 |
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Monoisotopic Molecular Weight | 339.125276865 |
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IUPAC Name | 1-[4-(hydroxymethyl)benzenesulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea |
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Traditional Name | 3-{hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-[4-(hydroxymethyl)benzenesulfonyl]urea |
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CAS Registry Number | Not Available |
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SMILES | OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1 |
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InChI Identifier | InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20) |
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InChI Key | IHCHVBQHVIUSTM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonamides |
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Direct Parent | Benzenesulfonamides |
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Alternative Parents | |
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Substituents | - Benzenesulfonamide
- Benzenesulfonyl group
- Benzyl alcohol
- Sulfonylurea
- Pyrrolidine
- Semicarbazide
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Aminosulfonyl compound
- Sulfonyl
- Carbonic acid derivative
- Azacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic alcohol
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methylhydroxygliclazide,1TMS,isomer #1 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)C=C1 | 3144.4 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,1TMS,isomer #2 | C[Si](C)(C)N(C(=O)NN1CC2CCCC2C1)S(=O)(=O)C1=CC=C(CO)C=C1 | 3031.9 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,1TMS,isomer #3 | C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 3013.3 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #1 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1 | 3012.3 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #1 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1 | 2963.3 | Standard non polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #1 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1 | 4211.4 | Standard polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #2 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1 | 3013.3 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #2 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1 | 2979.9 | Standard non polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #2 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1 | 4136.5 | Standard polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 2954.9 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 3098.3 | Standard non polar | 33892256 | Methylhydroxygliclazide,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 4165.2 | Standard polar | 33892256 | Methylhydroxygliclazide,3TMS,isomer #1 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2970.4 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,3TMS,isomer #1 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 3132.9 | Standard non polar | 33892256 | Methylhydroxygliclazide,3TMS,isomer #1 | C[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1 | 3891.2 | Standard polar | 33892256 | Methylhydroxygliclazide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)C=C1 | 3372.0 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(=O)NN1CC2CCCC2C1)S(=O)(=O)C1=CC=C(CO)C=C1 | 3299.7 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 3287.1 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1 | 3533.9 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1 | 3393.9 | Standard non polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1 | 4273.5 | Standard polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1 | 3502.8 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1 | 3434.7 | Standard non polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1 | 4158.2 | Standard polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 3506.3 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 3589.3 | Standard non polar | 33892256 | Methylhydroxygliclazide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CO)C=C1)N1CC2CCCC2C1 | 4180.1 | Standard polar | 33892256 | Methylhydroxygliclazide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3728.4 | Semi standard non polar | 33892256 | Methylhydroxygliclazide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3805.4 | Standard non polar | 33892256 | Methylhydroxygliclazide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3975.8 | Standard polar | 33892256 |
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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 - Methylhydroxygliclazide GC-MS (Non-derivatized) - 70eV, Positive | splash10-097i-3913000000-d5b7a9fe572c5cfdd314 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylhydroxygliclazide GC-MS (1 TMS) - 70eV, Positive | splash10-00di-7902000000-139b672ed53e779ac8e4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylhydroxygliclazide 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 10V, Positive-QTOF | splash10-00dl-0907000000-bada486d2e0053d28965 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Positive-QTOF | splash10-004i-0900000000-e3d4f2208243d45f3441 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Positive-QTOF | splash10-0ar0-9400000000-3997fb8164854274b194 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 10V, Negative-QTOF | splash10-000i-0729000000-def7f3e3241c90a07ab7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Negative-QTOF | splash10-002r-1910000000-4f2219f12aa45842a141 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Negative-QTOF | splash10-004r-5900000000-afb3ae7c4e7995d4aeb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 10V, Negative-QTOF | splash10-000i-0209000000-8eabf2f080be4e388ccf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Negative-QTOF | splash10-000i-2932000000-4ed4470b46f14273503b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Negative-QTOF | splash10-0a4r-5900000000-291c5c0d4caa2319ce64 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 10V, Positive-QTOF | splash10-0f6x-0907000000-b1a366244c3debf36e66 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 20V, Positive-QTOF | splash10-03dl-0903000000-5db0bc6e7a1b362a3196 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhydroxygliclazide 40V, Positive-QTOF | splash10-0btc-6910000000-39d9717a7a409936f235 | 2021-09-24 | Wishart Lab | View Spectrum |
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