Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:51 UTC |
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Update Date | 2017-12-07 02:50:14 UTC |
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HMDB ID | HMDB0015296 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ofloxacin |
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Description | Ofloxacin is only found in individuals that have used or taken this drug. It is a synthetic fluoroquinolone (fluoroquinolones) antibacterial agent that inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. [PubChem]Ofloxacin acts on DNA gyrase and toposiomerase IV, enzymes which, like human topoisomerase, prevents the excessive supercoiling of DNA during replication or transcription. By inhibiting their function, the drug thereby inhibits normal cell division. |
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Structure | |
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Synonyms | Value | Source |
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8-fluoro-3-Methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid | ChEBI | Ofloxacine | ChEBI | Ofloxacino | ChEBI | Ofloxacinum | ChEBI | OFLX | ChEBI | 8-fluoro-3-Methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylate | Generator | Ofloxacin hydrochloride | MeSH | Hoe 280 | MeSH | Tarivid | MeSH | Hoe-280 | MeSH |
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Chemical Formula | C18H20FN3O4 |
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Average Molecular Weight | 361.3675 |
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Monoisotopic Molecular Weight | 361.143784348 |
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IUPAC Name | 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid |
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Traditional Name | ofloxacin |
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CAS Registry Number | 82419-36-1 |
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SMILES | CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1 |
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InChI Identifier | InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) |
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InChI Key | GSDSWSVVBLHKDQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | This compound 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
- Benzoxazine
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- N-alkylpiperazine
- N-methylpiperazine
- Alkyl aryl ether
- Benzenoid
- Pyridine
- Aryl fluoride
- Piperazine
- Aryl halide
- 1,4-diazinane
- Vinylogous amide
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Amino acid
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Organic oxygen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxide
- Organofluoride
- Hydrocarbon derivative
- Organohalogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: |
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Role | Industrial application: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 250 - 257 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1.44 g/L | Not Available | LogP | 2.1 | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-2019000000-30d77332fe9feb70a82d | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-01dl-7009600000-d322709717558bd09e25 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - DI-ESI-qTof , Negative | splash10-004i-0092000000-ce7a3d283add701efa88 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-0089-0920000000-16bd425ab62950a6c1f7 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-066u-4849000000-62a3272bb7a7b0465316 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-044i-4069000000-fc2f3ccfc4622b82671d | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-03di-0009000000-8ca4d2a7e1305755f3d3 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-02t9-0019000000-a2e5b08b64a9acd1d2f8 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-03di-1093000000-8403d1bb463eb3fb6e3e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-03di-1090000000-ee50b73ec2b046ce37ca | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0ck9-1490000000-8b09e639f03f4aa7a14a | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0adl-1950000000-0c369c959a56510a5ff7 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-02t9-0029000000-3b84ed4e6dd24267cf5d | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-07r0-1590000000-4be12443c6e428a5b6b3 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-03di-0091000000-a74a0303807ced89f7cc | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0cml-0590000000-c08e9fca2077fb0daa17 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-014i-0009000000-9046beaae10bda8773cb | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-014i-0009000000-97824faaceab754612c9 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-03di-0159000000-de443922130ae95667e4 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0089-0920000000-16bd425ab62950a6c1f7 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-03di-1269000000-01b22da2e2e9a9fdbc27 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-6e3992e2c7f71e2e2d60 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02tc-0009000000-8e0f1b0fc3b80969c0dd | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pi3-7097000000-363d82fc0e563a2423b0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02t9-0009000000-bf579599f29511ea990c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0670-0096000000-9d4af124e757cd0455bb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-0091000000-c5e349004a62406fb095 | View in MoNA |
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