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 00:15:03 UTC |
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Update Date | 2021-09-26 22:56:48 UTC |
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HMDB ID | HMDB0247241 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Chlorokynurenic acid |
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Description | 7-chlorokynurenic acid, also known as 7-CKA or 7-CL-kyna, 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 7-chlorokynurenic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-chlorokynurenic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Chlorokynurenic acid 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 | OC(=O)C1=CC(=O)C2=C(N1)C=C(Cl)C=C2 InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15) |
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Synonyms | Value | Source |
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7-Chloro-4-hydroxy-2-carboxyquinoline | ChEBI | 7-CKA | ChEBI | 7-CL-KYNA | ChEBI | 7-Chlorokynurenate | Generator |
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Chemical Formula | C10H6ClNO3 |
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Average Molecular Weight | 223.61 |
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Monoisotopic Molecular Weight | 223.0036208 |
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IUPAC Name | 7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid |
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Traditional Name | 7-chloro-kyurenic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC(=O)C2=C(N1)C=C(Cl)C=C2 |
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InChI Identifier | InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15) |
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InChI Key | UAWVRVFHMOSAPU-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-2-carboxylic acid
- Dihydroquinolone
- Haloquinoline
- Chloroquinoline
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Benzenoid
- Aryl halide
- Pyridine
- Aryl chloride
- Heteroaromatic compound
- Vinylogous amide
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxide
- 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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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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7-Chlorokynurenic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC=C(Cl)C=C2N1[Si](C)(C)C | 2256.3 | Semi standard non polar | 33892256 | 7-Chlorokynurenic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC=C(Cl)C=C2N1[Si](C)(C)C | 2268.6 | Standard non polar | 33892256 | 7-Chlorokynurenic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC=C(Cl)C=C2N1[Si](C)(C)C | 2408.7 | Standard polar | 33892256 | 7-Chlorokynurenic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C | 2673.2 | Semi standard non polar | 33892256 | 7-Chlorokynurenic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C | 2666.5 | Standard non polar | 33892256 | 7-Chlorokynurenic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C | 2629.6 | 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 - 7-Chlorokynurenic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fi0-1970000000-516656b2b19c4cd48e76 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Chlorokynurenic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Chlorokynurenic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Chlorokynurenic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Chlorokynurenic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Chlorokynurenic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 7-Chlorokynurenic acid 10V, Positive-QTOF | splash10-05fr-0090000000-2498199a1944771d41ae | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Chlorokynurenic acid 20V, Positive-QTOF | splash10-003r-0920000000-4b377df5d9a19779e66e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Chlorokynurenic acid 40V, Positive-QTOF | splash10-0udi-0910000000-f621ad4e16b955dadb4e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Chlorokynurenic acid 10V, Negative-QTOF | splash10-004i-0900000000-661723a1866bd4a01109 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Chlorokynurenic acid 20V, Negative-QTOF | splash10-004i-0900000000-661723a1866bd4a01109 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Chlorokynurenic acid 40V, Negative-QTOF | splash10-004i-6900000000-5a09be44946f7a5748c3 | 2021-10-12 | Wishart Lab | View Spectrum |
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