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 15:09:03 UTC |
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Update Date | 2021-09-26 23:10:21 UTC |
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HMDB ID | HMDB0255503 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Nefiracetam |
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Description | Nefiracetam belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Nefiracetam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nefiracetam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nefiracetam 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 | CC1=CC=CC(C)=C1N=C(O)CN1CCCC1=O InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) |
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Synonyms | Value | Source |
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Nefiracetam | MeSH | N-(2,6-Dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl)acetamide | MeSH | N-(2,6-Dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)ethanimidate | Generator |
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Chemical Formula | C14H18N2O2 |
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Average Molecular Weight | 246.31 |
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Monoisotopic Molecular Weight | 246.136827828 |
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IUPAC Name | N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)ethanimidic acid |
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Traditional Name | nefiracetam |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=CC(C)=C1N=C(O)CN1CCCC1=O |
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InChI Identifier | InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) |
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InChI Key | NGHTXZCKLWZPGK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Anilide
- N-arylamide
- Xylene
- M-xylene
- 2-pyrrolidone
- Monocyclic benzene moiety
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidone
- Pyrrolidine
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 - Nefiracetam GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9400000000-bb9860d1a2084f6819eb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nefiracetam GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nefiracetam GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nefiracetam GC-MS (TBDMS_1_1) - 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 - Nefiracetam LC-ESI-qTof , Positive-QTOF | splash10-004j-7920010011-f3cb0b77efee19ef8d89 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nefiracetam , positive-QTOF | splash10-004j-7920010011-f3cb0b77efee19ef8d89 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nefiracetam 10V, Positive-QTOF | splash10-0002-9120000000-83bcf66c8f0160e3cd98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nefiracetam 20V, Positive-QTOF | splash10-0002-9200000000-303e490a0af024118ac7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nefiracetam 40V, Positive-QTOF | splash10-006t-9100000000-d5d84383a229ca88027b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nefiracetam 10V, Negative-QTOF | splash10-0002-0190000000-b0623bb9a0134062ece8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nefiracetam 20V, Negative-QTOF | splash10-006t-2960000000-11844656b6385ee5ea08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nefiracetam 40V, Negative-QTOF | splash10-00xu-6900000000-66173968012869cfcf12 | 2016-08-03 | Wishart Lab | View Spectrum |
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