| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-06 12:16:16 UTC |
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| Update date | 2020-04-06 23:43:22 UTC |
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| Primary ID | FDB112076 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Threonylserine |
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| Description | Threonylserine, also known as H-THR-ser-OH or T-S, 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. Threonylserine 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 threonylserine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Threonylserine. |
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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 | C7H14N2O5 |
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| IUPAC name | (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanoic acid |
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| InChI Identifier | InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1 |
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| InChI Key | GXDLGHLJTHMDII-WISUUJSJSA-N |
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| Isomeric SMILES | C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O |
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| Average Molecular Weight | 206.198 |
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| Monoisotopic Molecular Weight | 206.090271559 |
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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
- N-acyl-l-alpha-amino acid
- 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
- Fatty amide
- Hydroxy acid
- N-acyl-amine
- Fatty acyl
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid salt
- Amino acid
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic salt
- Primary aliphatic amine
- Organic oxygen compound
- Organic oxide
- Organic zwitterion
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Primary amine
- Amine
- 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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| 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 | Threonylserine, TBDMS_3_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Threonylserine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Threonylserine, "Threonylserine,3TBDMS,#11" 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, Negative | splash10-0kg9-4930000000-5af5b9a5c65465f53740 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9200000000-bf709fb19044b9c26e6c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9000000000-92c430260901bb77bf69 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9430000000-86be6385a7377e9e348d | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-9100000000-19285f9a07f61706a876 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-9100000000-1f7231a6a216f0c96972 | 2021-09-23 | 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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