Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-08-27 01:07:37 UTC |
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Update Date | 2021-08-27 01:07:37 UTC |
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HMDB ID | HMDB0242136 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sulfociprofloxacin |
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Description | Sulfociprofloxacin, also known as bay-S 9435, belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on Sulfociprofloxacin. |
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Structure | OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27) |
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Synonyms | Value | Source |
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Sulphociprofloxacin | Generator | 1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-sulfO-1-piperazinyl)-3-quinolinecarboxylic acid | HMDB | BAY-S 9435 | HMDB | BAY-S-9435 | HMDB | SulfO-ciprofloxacin | HMDB | Sulfociprofloxacin, sodium salt | HMDB |
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Chemical Formula | C17H18FN3O6S |
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Average Molecular Weight | 411.4 |
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Monoisotopic Molecular Weight | 411.090034649 |
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IUPAC Name | 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid |
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Traditional Name | 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O |
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InChI Identifier | InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27) |
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InChI Key | SDLYZOYQWKDWJG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Quinoline carboxylic acids |
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Direct Parent | Quinoline carboxylic acids |
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Alternative Parents | |
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Substituents | - Quinoline-3-carboxylic acid
- Fluoroquinolone
- N-arylpiperazine
- Aminoquinoline
- Haloquinoline
- Dihydroquinolone
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aryl fluoride
- Aryl halide
- 1,4-diazinane
- Sulfuric acid monoamide
- Piperazine
- Pyridine
- Benzenoid
- Vinylogous amide
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Amino acid
- Tertiary amine
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organooxygen compound
- Organofluoride
- Organonitrogen compound
- 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 | Not Available |
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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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Sulfociprofloxacin,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C)CC3)=C(F)C=C2C1=O | 3784.9 | Semi standard non polar | 33892256 | Sulfociprofloxacin,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C)CC3)=C(F)C=C2C1=O | 3573.7 | Standard non polar | 33892256 | Sulfociprofloxacin,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C)CC3)=C(F)C=C2C1=O | 4720.5 | Standard polar | 33892256 | Sulfociprofloxacin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O | 4206.5 | Semi standard non polar | 33892256 | Sulfociprofloxacin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O | 4167.1 | Standard non polar | 33892256 | Sulfociprofloxacin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(S(=O)(=O)O[Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O | 4667.3 | 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 - Sulfociprofloxacin GC-MS (Non-derivatized) - 70eV, Positive | splash10-003u-0079000000-2739fe5f45d3bb731360 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulfociprofloxacin 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 - Sulfociprofloxacin 10V, Positive-QTOF | splash10-03di-0000900000-fdfe5eba5ebd7970f53a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 20V, Positive-QTOF | splash10-01ox-0029100000-b09a2cb4e45aef4af016 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 40V, Positive-QTOF | splash10-03e9-0049000000-2f1f84208b1e1a00ccf0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 10V, Negative-QTOF | splash10-03di-0002900000-1e2cb5b9dd2599602c97 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 20V, Negative-QTOF | splash10-0002-0009200000-e1edde42878b8398842f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfociprofloxacin 40V, Negative-QTOF | splash10-00lv-2096000000-7c6e3887024ff1c47cc1 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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