Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:16:37 UTC |
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Update Date | 2021-09-26 22:53:30 UTC |
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HMDB ID | HMDB0245180 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Iodohippuric acid |
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Description | 2-iodohippuric acid, also known as iodohippate or O-iodobenzoylglycine, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review a significant number of articles have been published on 2-iodohippuric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-iodohippuric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Iodohippuric 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)CN=C(O)C1=CC=CC=C1I InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) |
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Synonyms | Value | Source |
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2-(2-Iodobenzamido)acetic acid | ChEBI | Iodohippuric acid | ChEBI | N-(2-Iodobenzoyl)glycine | ChEBI | N-(O-Iodobenzoyl)glycine | ChEBI | O-Iodobenzoylglycine | ChEBI | O-Iodohippuric acid | ChEBI | Ortho-iodobenzoylglycine | ChEBI | Ortho-iodohippuric acid | ChEBI | 2-(2-Iodobenzamido)acetate | Generator | Iodohippate | Generator | Iodohippic acid | Generator | O-Iodohippate | Generator | O-Iodohippic acid | Generator | Ortho-iodohippate | Generator | Ortho-iodohippic acid | Generator | 2-Iodohippate | Generator | 2-Iodohippic acid | Generator | I oih | MeSH | Iodobenzoylglycine | MeSH | Sodium iodohippurate | MeSH | O-Iodohippurate, sodium | MeSH | I-oih | MeSH | ortho-Iodohippurate | MeSH | Iodohippurate, sodium | MeSH | radio-Hippuran | MeSH | ortho Iodohippurate | MeSH | I-hippuran | MeSH | radio Hippuran | MeSH | RadioHippuran | MeSH | Sodium O iodohippurate | MeSH | Sodium O-iodohippurate | MeSH | Acid, iodohippuric | MeSH | I hippuran | MeSH | Orthoiodohippurate | MeSH |
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Chemical Formula | C9H8INO3 |
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Average Molecular Weight | 305.071 |
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Monoisotopic Molecular Weight | 304.95489 |
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IUPAC Name | 2-{[hydroxy(2-iodophenyl)methylidene]amino}acetic acid |
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Traditional Name | {[hydroxy(2-iodophenyl)methylidene]amino}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CN=C(O)C1=CC=CC=C1I |
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InChI Identifier | InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) |
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InChI Key | CORFWQGVBFFZHF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Hippuric acids |
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Alternative Parents | |
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Substituents | - Hippuric acid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- 2-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- Benzoyl
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Vinylogous halide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organohalogen compound
- Organoiodide
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 - 2-Iodohippuric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-1090000000-f1b78734b89969bf596c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TBDMS_2_1) - 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 - 2-Iodohippuric acid 10V, Positive-QTOF | splash10-0a4i-2039000000-826a27e740a8fb3dc4d7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Positive-QTOF | splash10-0a4i-5092000000-d86aff062c5f4bde9b23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Positive-QTOF | splash10-00ai-9140000000-d7ed4674276ba1de2386 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 10V, Negative-QTOF | splash10-0udi-0029000000-4583f3ce31e2b53bb5f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Negative-QTOF | splash10-0udi-1369000000-0b5972a019f04382e4d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Negative-QTOF | splash10-0udi-9580000000-f1d1f1b641f79bbbbaed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 10V, Positive-QTOF | splash10-001i-0091000000-1124d22730dd57557d2b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Positive-QTOF | splash10-001i-0090000000-995b6a37b0782fca7f51 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Positive-QTOF | splash10-0ue9-2090000000-55e0b06a479805495e3a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 10V, Negative-QTOF | splash10-0zfr-0292000000-1ec8636c6a4f60b6365c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Negative-QTOF | splash10-004i-0900000000-0dba40d354fa6a5575e0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Negative-QTOF | splash10-004i-0910000000-e9c0fbb302f1f979d0b5 | 2021-10-12 | Wishart Lab | View Spectrum |
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