Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 17:30:09 UTC |
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Update Date | 2021-09-26 23:12:52 UTC |
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HMDB ID | HMDB0256881 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Prulifloxacin |
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Description | Prulifloxacin 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 Prulifloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prulifloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prulifloxacin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCN(CC2=C(C)OC(=O)O2)CC1 InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28) |
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Synonyms | Value | Source |
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Prulifloxacin | MeSH | 6-fluoro-1-Methyl-7-(4-(5-methyl-2-oxo-1,3-dioxelen-4-yl)methyl-1-piperazinyl)-4-oxo-4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic acid | MeSH | 6-Fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]piperazin-1-yl}-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate | Generator |
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Chemical Formula | C21H20FN3O6S |
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Average Molecular Weight | 461.46 |
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Monoisotopic Molecular Weight | 461.105684713 |
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IUPAC Name | 6-fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]piperazin-1-yl}-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid |
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Traditional Name | prulifloxacin |
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CAS Registry Number | Not Available |
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SMILES | CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCN(CC2=C(C)OC(=O)O2)CC1 |
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InChI Identifier | InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28) |
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InChI Key | PWNMXPDKBYZCOO-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
- Dihydroquinolone
- Haloquinoline
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Aryl thioether
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- N-alkylpiperazine
- Aralkylamine
- Alkylarylthioether
- 1,4-diazinane
- Piperazine
- Carbonic acid diester
- Pyridine
- Aryl halide
- Aryl fluoride
- Benzenoid
- Vinylogous thioester
- Heteroaromatic compound
- Vinylogous amide
- Amino acid
- Tertiary aliphatic amine
- Amino acid or derivatives
- Tertiary amine
- Oxacycle
- Azacycle
- Thioether
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Organooxygen compound
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organohalogen 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 | |
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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 - Prulifloxacin GC-MS (Non-derivatized) - 70eV, Positive | splash10-02t9-1119300000-35303584848d645707bb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prulifloxacin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prulifloxacin GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prulifloxacin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Prulifloxacin 10V, Positive-QTOF | splash10-03di-0004900000-eb80d2b212211d8b1a2a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prulifloxacin 20V, Positive-QTOF | splash10-03dl-3009400000-8929937e77f03ff603cd | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prulifloxacin 40V, Positive-QTOF | splash10-0imr-0469000000-bf052dd96feb752f2156 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prulifloxacin 10V, Negative-QTOF | splash10-004i-0002900000-533379839e37e22ff3a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prulifloxacin 20V, Negative-QTOF | splash10-0a4i-2009100000-8ef9b3efd23bacd8ca6f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prulifloxacin 40V, Negative-QTOF | splash10-0bt9-9001000000-dae469c374d3bc953bc5 | 2016-08-03 | Wishart Lab | View Spectrum |
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