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 04:00:41 UTC |
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Update Date | 2021-09-26 23:00:26 UTC |
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HMDB ID | HMDB0249499 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- |
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Description | N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboximidic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isophthalamide, n,n'-bis(2,3-dihydroxypropyl)-5-(n-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- 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 | CC(=O)N(CCO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I InChI=1S/C18H24I3N3O8/c1-8(28)24(2-3-25)16-14(20)11(17(31)22-4-9(29)6-26)13(19)12(15(16)21)18(32)23-5-10(30)7-27/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32) |
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Synonyms | Value | Source |
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N1,N3-Bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboximidate | Generator | C 29 (Contrast media) | MeSH | C-29, Nonionic contrast medium | MeSH |
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Chemical Formula | C18H24I3N3O8 |
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Average Molecular Weight | 791.116 |
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Monoisotopic Molecular Weight | 790.86975 |
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IUPAC Name | N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide |
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Traditional Name | N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)N(CCO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I |
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InChI Identifier | InChI=1S/C18H24I3N3O8/c1-8(28)24(2-3-25)16-14(20)11(17(31)22-4-9(29)6-26)13(19)12(15(16)21)18(32)23-5-10(30)7-27/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32) |
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InChI Key | OLBKZVHJHOUWJG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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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 | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Acylaminobenzoic acid or derivatives
- O-haloacetanilide
- P-haloacetanilide
- Haloacetanilide
- Halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Acetanilide
- Anilide
- Benzamide
- Benzoyl
- Iodobenzene
- Halobenzene
- Aryl iodide
- Aryl halide
- Acetamide
- Vinylogous halide
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carboxylic acid derivative
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organoiodide
- Organohalogen compound
- Carbonyl group
- Alcohol
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- | CC(=O)N(CCO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I | 6030.2 | Standard polar | 33892256 | Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- | CC(=O)N(CCO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I | 3690.0 | Standard non polar | 33892256 | Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- | CC(=O)N(CCO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I | 5280.8 | Semi standard non 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 - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- GC-MS (TMS_1_4) - 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 - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- 10V, Positive-QTOF | splash10-0006-0000000900-f8675f3c813ce5b2a14b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- 20V, Positive-QTOF | splash10-0mec-0000001900-f6fbe199615905358728 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- 40V, Positive-QTOF | splash10-0a4r-4000009600-b6b57bd3ce65c2e81606 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- 10V, Negative-QTOF | splash10-0083-0000007900-a2417c2a9f3159f6658a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- 20V, Negative-QTOF | splash10-004m-0000007900-e36472eb0e4a570c4519 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isophthalamide, N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- 40V, Negative-QTOF | splash10-00ub-0000009200-c1a296d78ee81fb91f3a | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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