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 12:14:44 UTC |
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Update Date | 2021-09-26 23:06:50 UTC |
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HMDB ID | HMDB0253545 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Iopanoic acid |
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Description | Iopanoic acid, also known as telepaque or iopanoate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on Iopanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iopanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iopanoic 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 | CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) |
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Synonyms | Value | Source |
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Telepaque | Kegg | Iopanoate | Generator | Cholevid | MeSH | Iopagnost | MeSH | Acid, iodopanoic | MeSH | Acid, iopanoic | MeSH | Iodopanoic acid | MeSH | Polognost | MeSH |
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Chemical Formula | C11H12I3NO2 |
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Average Molecular Weight | 570.9319 |
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Monoisotopic Molecular Weight | 570.800208893 |
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IUPAC Name | 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid |
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Traditional Name | iopanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O |
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InChI Identifier | InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) |
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InChI Key | OIRFJRBSRORBCM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Phenylpropanoic acids |
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Sub Class | Not Available |
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Direct Parent | Phenylpropanoic acids |
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Alternative Parents | |
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Substituents | - 3-phenylpropanoic-acid
- Aniline or substituted anilines
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Monocyclic benzene moiety
- Benzenoid
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Organohalogen compound
- Organoiodide
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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Iopanoic acid,2TMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C | 2789.8 | Semi standard non polar | 33892256 | Iopanoic acid,2TMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C | 2507.4 | Standard non polar | 33892256 | Iopanoic acid,2TMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C | 2522.3 | Standard polar | 33892256 | Iopanoic acid,2TMS,isomer #2 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O | 2840.6 | Semi standard non polar | 33892256 | Iopanoic acid,2TMS,isomer #2 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O | 2620.6 | Standard non polar | 33892256 | Iopanoic acid,2TMS,isomer #2 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O | 2458.2 | Standard polar | 33892256 | Iopanoic acid,3TMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C | 2857.1 | Semi standard non polar | 33892256 | Iopanoic acid,3TMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C | 2640.9 | Standard non polar | 33892256 | Iopanoic acid,3TMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C | 2171.8 | Standard polar | 33892256 | Iopanoic acid,2TBDMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C(C)(C)C)=C1I)C(=O)O[Si](C)(C)C(C)(C)C | 3282.8 | Semi standard non polar | 33892256 | Iopanoic acid,2TBDMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C(C)(C)C)=C1I)C(=O)O[Si](C)(C)C(C)(C)C | 2981.0 | Standard non polar | 33892256 | Iopanoic acid,2TBDMS,isomer #1 | CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C(C)(C)C)=C1I)C(=O)O[Si](C)(C)C(C)(C)C | 2725.1 | Standard polar | 33892256 | Iopanoic acid,2TBDMS,isomer #2 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1I)C(=O)O | 3215.2 | Semi standard non polar | 33892256 | Iopanoic acid,2TBDMS,isomer #2 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1I)C(=O)O | 3022.1 | Standard non polar | 33892256 | Iopanoic acid,2TBDMS,isomer #2 | CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1I)C(=O)O | 2654.3 | 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 - Iopanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iopanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iopanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iopanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Iopanoic acid LC-ESI-qTof , Positive-QTOF | splash10-00ds-3962000000-efe2d97d67314865c55c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Iopanoic acid , positive-QTOF | splash10-000t-3793000000-ce2a377b439948086344 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Iopanoic acid 15V, Negative-QTOF | splash10-004i-0900000000-1e8e674422aa4d820da7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Iopanoic acid 30V, Negative-QTOF | splash10-004i-0900000000-e813ecfee5ccaf4f0940 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Positive-QTOF | splash10-0fk9-1100090000-84fec3255f3f7149edd1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Positive-QTOF | splash10-0fb9-2000090000-459356787b04427df008 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Positive-QTOF | splash10-0a4i-9000110000-8d4a3b9c341e2e236829 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Negative-QTOF | splash10-014i-0000090000-600c27f4f5f489d0f060 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Negative-QTOF | splash10-00or-0001190000-b5409608ee5853802631 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Negative-QTOF | splash10-00l5-7004960000-12d47a8acb9cbfe9948a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Positive-QTOF | splash10-00di-0000090000-2f675929ccee431791c5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Positive-QTOF | splash10-00ai-0000590000-6ad277e251bf8e13ee74 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Positive-QTOF | splash10-001i-1001900000-f1a673b52cb3ef710e90 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Negative-QTOF | splash10-014i-0000090000-017d811df5f7dfbf00f3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Negative-QTOF | splash10-00or-0000090000-a60e3d237ca3dc67c714 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Negative-QTOF | splash10-002b-0609540000-995b50eabf39d9c96e74 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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