Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:32:28 UTC |
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Updated at | 2021-07-15 16:48:02 UTC |
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NP-MRD ID | NP0004026 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | C-9154 |
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Provided By | NPAtlas |
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Description | (2E)-N'-(2-phenylacetyl)but-2-enediimidic acid belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. C-9154 is found in Streptomyces. It was first documented in 1975 (PMID: 1184482). Based on a literature review very few articles have been published on (2E)-N'-(2-phenylacetyl)but-2-enediimidic acid. |
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Structure | [H]N([H])C(=O)C(\[H])=C(/[H])C(=O)N([H])C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] InChI=1S/C12H12N2O3/c13-10(15)6-7-11(16)14-12(17)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)(H,14,16,17)/b7-6+ |
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Synonyms | Value | Source |
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(2E)-N'-(2-phenylacetyl)but-2-enediimidate | Generator | N-(Phenylacetyl)fumaramide | MeSH |
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Chemical Formula | C12H12N2O3 |
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Average Mass | 232.2390 Da |
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Monoisotopic Mass | 232.08479 Da |
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IUPAC Name | (2E)-4-oxo-4-(2-phenylacetamido)but-2-enamide |
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Traditional Name | (2E)-4-oxo-4-(2-phenylacetamido)but-2-enamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)\C=C\C(=O)NC(=O)CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C12H12N2O3/c13-10(15)6-7-11(16)14-12(17)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)(H,14,16,17)/b7-6+ |
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InChI Key | RPPKWABVORYKHA-VOTSOKGWSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Species Where Detected | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. |
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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 | Phenylacetamides |
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Direct Parent | Phenylacetamides |
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Alternative Parents | |
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Substituents | - Phenylacetamide
- N-acyl-amine
- Carboxylic acid imide
- Dicarboximide
- Carboxylic acid imide, n-unsubstituted
- Carboxamide group
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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