Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 11:54:03 UTC |
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Update date | 2020-04-06 23:43:22 UTC |
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Primary ID | FDB111948 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Isoleucyl-Valine |
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Description | Isoleucyl-Valine, also known as ile-val, 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-Valine 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-valine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoleucyl-Valine. |
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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 | C11H22N2O3 |
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IUPAC name | 2-(2-amino-3-methylpentanamido)-3-methylbutanoic acid |
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InChI Identifier | InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16) |
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InChI Key | BCXBIONYYJCSDF-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(C)C(N)C(=O)NC(C(C)C)C(O)=O |
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Average Molecular Weight | 230.304 |
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Monoisotopic Molecular Weight | 230.16304258 |
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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
- Valine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Branched fatty acid
- Methyl-branched fatty acid
- N-acyl-amine
- Fatty amide
- Fatty acid
- Fatty acyl
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen 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 | Isoleucyl-Valine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052o-9400000000-efe15d5275cf31090b7b | Spectrum | Predicted GC-MS | Isoleucyl-Valine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pic-9730000000-d9ecaffdf555cd9f73f1 | Spectrum | Predicted GC-MS | Isoleucyl-Valine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isoleucyl-Valine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isoleucyl-Valine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isoleucyl-Valine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isoleucyl-Valine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isoleucyl-Valine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isoleucyl-Valine, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-0019-9260000000-27e81bfaed5a9e7f4c72 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q0-7590000000-736d93f1426d0ddb55ea | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ri-9100000000-ce220530b238ea180880 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avi-9000000000-340554d2b04236914443 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0590000000-84a49c1cc079a4b47d98 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02dr-3940000000-dae68924c63485d701d0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0601-9300000000-8dbb2a3225610f75fc62 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-1290000000-a9363763be2d1e94aa24 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9200000000-0b50185cb7e6cc1d4534 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-9000000000-831d2489e7198d5d0c8c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03fr-0490000000-906732988992c48c1fec | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2920000000-0952e836a2a4ec5fa8e3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200000000-d58f88caead55b2d8780 | 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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