Record Information |
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Version | 1.0 |
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Created at | 2020-04-17 19:09:25 UTC |
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Updated at | 2020-11-18 16:39:21 UTC |
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CannabisDB ID | CDB005101 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | N-Acetyl-L-glutamate 5-semialdehyde |
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Description | N-Acetyl-L-glutamate 5-semialdehyde, also known as 2-acetamido-5-oxovaleric acid or N-acetyl-5-oxo-L-norvaline, belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-Acetyl-L-glutamate 5-semialdehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Acetyl-L-glutamate 5-semialdehyde exists in all living species, ranging from bacteria to humans. Outside of the human body, N-Acetyl-L-glutamate 5-semialdehyde has been detected, but not quantified in, several different foods, such as french plantains, limes, roselles, teffs, and other cereal products. This could make N-acetyl-L-glutamate 5-semialdehyde a potential biomarker for the consumption of these foods. A glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. N-Acetyl-L-glutamate 5-semialdehyde is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | |
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Synonyms | Value | Source |
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2-Acetamido-5-oxovaleric acid | ChEBI | N-Acetyl-5-oxo-L-norvaline | ChEBI | 2-Acetamido-5-oxopentanoate | Kegg | 2-Acetamido-5-oxovalerate | Generator | 2-Acetamido-5-oxopentanoic acid | Generator | N-Acetyl-L-glutamic acid 5-semialdehyde | Generator | N-Acetyl-L-glutamic acid gamma-semialdehyde | MeSH, HMDB |
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Chemical Formula | C7H11NO4 |
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Average Molecular Weight | 173.17 |
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Monoisotopic Molecular Weight | 173.0688 |
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IUPAC Name | (2S)-2-acetamido-5-oxopentanoic acid |
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Traditional Name | N-acetyl-5-oxo-L-norvaline |
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CAS Registry Number | 13074-21-0 |
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SMILES | CC(=O)N[C@@H](CCC=O)C(O)=O |
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InChI Identifier | InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1 |
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InChI Key | BCPSFKBPHHBDAI-LURJTMIESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. |
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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 | N-acyl-L-alpha-amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-l-alpha-amino acid
- Fatty acid
- Alpha-hydrogen aldehyde
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Aldehyde
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Physical Properties |
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State | Solid |
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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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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | N-Acetyl-L-glutamate 5-semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054o-9500000000-209b524fd8ef1d9e627f | Spectrum | Predicted GC-MS | N-Acetyl-L-glutamate 5-semialdehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9420000000-8d264158e366f88d5d3e | Spectrum | Predicted GC-MS | N-Acetyl-L-glutamate 5-semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-1900000000-cfaeff3cecd86134fd58 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-055r-6900000000-bb54f50a29e9a351858c | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02a6-9100000000-fe9c1618b7f81c2f9d5b | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-f6338ed4d753ef0b744e | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0m89-3900000000-b5fbc1c314380afa8cc1 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9100000000-a529029ad524b613c990 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-0900000000-1f0440fa922d5815c5d9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-5900000000-b295f71616c68600654d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-0d07a69d508963a4c246 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-2900000000-d1bb675eb0f08dff7304 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-3900000000-a872856bc77482a41b25 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-76a9b5ce42ea1d2112d2 | 2021-09-22 | View Spectrum |
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