Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 12:15:14 UTC |
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Update date | 2020-04-06 23:43:22 UTC |
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Primary ID | FDB112070 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Threonylisoleucine |
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Description | Threonylisoleucine, also known as T-I or L-THR-L-ile, 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. Threonylisoleucine 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 threonylisoleucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Threonylisoleucine. |
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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 | (2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanoic acid |
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InChI Identifier | InChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1 |
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InChI Key | LUMXICQAOKVQOB-YWIQKCBGSA-N |
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Isomeric SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O |
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Average Molecular Weight | 232.28 |
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Monoisotopic Molecular Weight | 232.142307132 |
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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-l-alpha-amino acid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Fatty acid
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Primary 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 | Threonylisoleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Threonylisoleucine, 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, Negative | splash10-001i-1690000000-5b11be2edc27c172870f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-3900000000-258472a1bbab469e2ad2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-9200000000-757a3da997f535fdf2e5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-2390000000-e8a5aa32a5830db5a9bd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9610000000-c75484846293a675227a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-76a2ad8de80d19ca876e | 2021-09-22 | 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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