Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 11:31:06 UTC |
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Update date | 2020-04-06 23:43:21 UTC |
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Primary ID | FDB111815 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Aspartyl-Serine |
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Description | Aspartyl-Serine, also known as D-S dipeptide or asp-ser, 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-Serine 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-serine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Aspartyl-Serine. |
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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 | C7H12N2O6 |
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IUPAC name | 3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid |
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InChI Identifier | InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15) |
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InChI Key | DWBZEJHQQIURML-UHFFFAOYSA-N |
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Isomeric SMILES | NC(CC(O)=O)C(=O)NC(CO)C(O)=O |
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Average Molecular Weight | 220.18 |
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Monoisotopic Molecular Weight | 220.069536126 |
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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
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Serine or derivatives
- Alpha-amino acid or derivatives
- Beta-hydroxy acid
- Dicarboxylic acid or derivatives
- Fatty amide
- Hydroxy acid
- Fatty acyl
- Fatty acid
- N-acyl-amine
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Carboxylic acid
- Organic oxygen compound
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Alcohol
- Amine
- Primary amine
- Primary alcohol
- Organonitrogen compound
- Organooxygen 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-Serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000f-9300000000-461fceeb40dd41c93c31 | Spectrum | Predicted GC-MS | Aspartyl-Serine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-3901000000-50bc284a64c8f99151df | Spectrum | Predicted GC-MS | Aspartyl-Serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Aspartyl-Serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Aspartyl-Serine, TMS_3_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Aspartyl-Serine, "Aspartyl-Serine,3TMS,#14" TMS, 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 | splash10-0udr-3690000000-9db6828835efced2429f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-9510000000-8aa3ec356e8a929df2bb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-ecf991955bbd0770e0ac | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gdi-0980000000-6c41cdf673975412f98c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zp0-1920000000-dbf5f6d559d143f4f1ce | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-11bi-9400000000-f859b731243a2abaf6ff | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-8980000000-92f6ceb440f952d085dd | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-9200000000-c1aa15289131d2ae6175 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03kc-9100000000-4caf101899e9b6c4471b | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0v4i-4970000000-9ad47ff9b7d6f034cb32 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9400000000-10756cf49b1793cec3d7 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xu-9000000000-855036130c0151b09814 | 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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