Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 11:53:32 UTC |
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Update date | 2020-04-06 23:43:22 UTC |
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Primary ID | FDB111945 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Isoleucyl-Threonine |
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Description | Isoleucyl-Threonine, also known as i-T dipeptide or ile-THR, 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. Isoleucyl-Threonine 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 isoleucyl-threonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoleucyl-Threonine. |
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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 | C10H20N2O4 |
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IUPAC name | 2-(2-amino-3-methylpentanamido)-3-hydroxybutanoic acid |
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InChI Identifier | InChI=1S/C10H20N2O4/c1-4-5(2)7(11)9(14)12-8(6(3)13)10(15)16/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16) |
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InChI Key | DRCKHKZYDLJYFQ-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(C)C(N)C(=O)NC(C(C)O)C(O)=O |
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Average Molecular Weight | 232.2768 |
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Monoisotopic Molecular Weight | 232.142307138 |
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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
- Isoleucine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Beta-hydroxy acid
- Branched fatty acid
- Hydroxy fatty acid
- Short-chain hydroxy acid
- Fatty amide
- Hydroxy acid
- N-acyl-amine
- Fatty acyl
- Fatty acid
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Amine
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Primary amine
- Organic oxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- 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 | Isoleucyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000g-9310000000-4fb91e510a8764d61e2b | Spectrum | Predicted GC-MS | Isoleucyl-Threonine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0699-6913000000-dbec77862de4918850c9 | Spectrum | Predicted GC-MS | Isoleucyl-Threonine, 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 | splash10-014i-4490000000-e845def642f35ad66a7a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-9410000000-fc524a5caed7db6dc79b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ap0-9100000000-9331e247013f38069d37 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-0980000000-989fb56ade5673dbbf70 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-029i-1910000000-6e01aef1101c0768333c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kmi-9400000000-3081dc795e95d019213e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-3490000000-1a3abdd20561d8847294 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9200000000-6ca80cdb26508d37f085 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g0-9000000000-03af4a20fd8f94eba3d4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-0290000000-bd7ec38279ad3419a7bd | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0wn9-2920000000-2a3aab0826f650806ec6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-63b625ab81e9afa15e2f | 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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