Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 11:29:01 UTC |
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Update date | 2020-04-06 23:43:21 UTC |
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Primary ID | FDB111803 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Aspartyl-Asparagine |
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Description | Aspartyl-Asparagine, also known as D-N dipeptide or asp-asn, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Aspartyl-Asparagine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make aspartyl-asparagine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Aspartyl-Asparagine. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H13N3O6 |
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IUPAC name | 3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid |
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InChI Identifier | InChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17) |
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InChI Key | VGRHZPNRCLAHQA-UHFFFAOYSA-N |
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Isomeric SMILES | NC(CC(O)=O)C(=O)NC(CC(N)=O)C(O)=O |
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Average Molecular Weight | 247.2053 |
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Monoisotopic Molecular Weight | 247.080435163 |
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Classification |
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Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Aspartic acid or derivatives
- Asparagine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- N-acyl-amine
- Dicarboxylic acid or derivatives
- Fatty acyl
- Fatty acid
- Fatty amide
- Primary carboxylic acid amide
- Secondary carboxylic acid amide
- Amino acid
- Carboxamide group
- Amino acid or derivatives
- Carboxylic acid
- Organooxygen compound
- Primary aliphatic amine
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Aspartyl-Asparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9320000000-6442513fd50d2adea0e0 | Spectrum | Predicted GC-MS | Aspartyl-Asparagine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9553000000-4abdae83155b82eeab45 | Spectrum | Predicted GC-MS | Aspartyl-Asparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Aspartyl-Asparagine, 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 | splash10-001i-1190000000-0d6937b2ab412164bb24 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-9540000000-bd76bfb8768facf7364e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0076-9000000000-0b6ca2f6f7d077770644 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f92-0290000000-191ca8dd9d381408083a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01rx-6960000000-c594ee819966adba7196 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-522d7d45939ef489e69c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001j-0390000000-ab70b6b0a8ec01dc3bcf | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0159-2900000000-12ab24d2e753de261960 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02mr-9300000000-454daa5a7f0ef55f3104 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01rt-0690000000-a4a1791242501870ec61 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03ei-5900000000-18f74aa70c7232b8375a | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-32920f2b6c9a3e3938ae | 2021-10-11 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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