Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 11:32:18 UTC |
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Update date | 2020-04-06 23:43:21 UTC |
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Primary ID | FDB111822 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cysteinyl-Aspartate |
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Description | Cysteinyl-Aspartate, also known as C-D dipeptide or cys-asp, 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. Cysteinyl-Aspartate 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 cysteinyl-aspartate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cysteinyl-Aspartate. |
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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 | C7H12N2O5S |
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IUPAC name | 2-(2-amino-3-sulfanylpropanamido)butanedioic acid |
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InChI Identifier | InChI=1S/C7H12N2O5S/c8-3(2-15)6(12)9-4(7(13)14)1-5(10)11/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14) |
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InChI Key | TULNGKSILXCZQT-UHFFFAOYSA-N |
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Isomeric SMILES | NC(CS)C(=O)NC(CC(O)=O)C(O)=O |
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Average Molecular Weight | 236.246 |
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Monoisotopic Molecular Weight | 236.046692194 |
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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
- Cysteine or derivatives
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Fatty acid
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Carboxylic acid
- Alkylthiol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Carbonyl group
- Amine
- Organosulfur compound
- Primary amine
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | Cysteinyl-Aspartate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-9700000000-86001ba5db26e3e89994 | Spectrum | Predicted GC-MS | Cysteinyl-Aspartate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ry-9413000000-3f3d1f5d0aaf6c43e1c4 | Spectrum | Predicted GC-MS | Cysteinyl-Aspartate, 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 | splash10-016r-3490000000-0187ea943c8c3a05517e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9200000000-05540cd389e77cdf0bbd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0adu-9100000000-174b86ddcdf9ce19a753 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001c-1590000000-c6ddfb8694a3dc0ddccb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05oc-2930000000-194301004ee4eaff7ce8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0019-9400000000-8dec087634bb29be2958 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1290000000-4285ba189217aef78eaf | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9510000000-dd906feb3dc363299b1b | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06vi-9000000000-093b97c74212c1e7bbb0 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02a9-5930000000-664c3d461a84402690ee | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9400000000-7fbbb681372817dbc352 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9100000000-1f042e2feb0ba9e3bde6 | 2021-10-12 | 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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