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 20:39:27 UTC |
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Update Date | 2021-09-26 23:16:05 UTC |
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HMDB ID | HMDB0258867 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Tetrac |
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Description | Tetraiodothyroacetic acid, also known as tetrac, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Tetraiodothyroacetic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tetraiodothyroacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrac 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)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20) |
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Synonyms | Value | Source |
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3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acid | ChEBI | Acide 3,5,3',5'-tetraiodothyroacetique | ChEBI | Tetrac | ChEBI | 3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetate | Generator | Tetraiodothyroacetate | Generator | Tetraiodothyroacetic acid | ChEBI | 3,3',5,5'-Tetraiodothyroacetate | Generator | TA(4) | MeSH | 3,5,3',5'-Tetraiodothyroacetic acid | MeSH | Tetraiodothyroacetic acid, monosodium salt | MeSH |
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Chemical Formula | C14H8I4O4 |
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Average Molecular Weight | 747.8288 |
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Monoisotopic Molecular Weight | 747.660132424 |
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IUPAC Name | 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid |
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Traditional Name | tetraiodothyroacetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 |
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InChI Identifier | InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20) |
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InChI Key | PPJYSSNKSXAVDB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
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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 | Diphenylethers |
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Direct Parent | Diphenylethers |
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Alternative Parents | |
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Substituents | - Diphenylether
- Diaryl ether
- Phenoxy compound
- Phenol ether
- 2-halophenol
- 2-iodophenol
- Phenol
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organoiodide
- Organohalogen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 - Tetrac GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetrac GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetrac GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetrac GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetrac GC-MS (TBDMS_1_2) - 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 - Tetrac 10V, Positive-QTOF | splash10-000t-0000000900-defd02052e1c6200fd90 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrac 20V, Positive-QTOF | splash10-001j-0000000900-47b73f90efe47930b6b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrac 40V, Positive-QTOF | splash10-02or-0019001100-de5fb1b100f300f1221c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrac 10V, Negative-QTOF | splash10-0f6t-0000000900-ca8454a66e3adbbbe586 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrac 20V, Negative-QTOF | splash10-0f6t-0000000900-2cd4e97b413922c13510 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrac 40V, Negative-QTOF | splash10-0kml-0009123300-488ceeee9cc4f845e8bb | 2016-08-04 | Wishart Lab | View Spectrum |
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