| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-06 11:52:31 UTC |
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| Update date | 2020-04-06 23:43:22 UTC |
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| Primary ID | FDB111939 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Isoleucyl-Isoleucine |
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| Description | Isoleucyl-Isoleucine, also known as I-I dipeptide or ile-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. Isoleucyl-Isoleucine 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-isoleucine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isoleucyl-Isoleucine. |
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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 | C12H24N2O3 |
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| IUPAC name | 2-(2-amino-3-methylpentanamido)-3-methylpentanoic acid |
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| InChI Identifier | InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) |
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| InChI Key | BCVIOZZGJNOEQS-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O |
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| Average Molecular Weight | 244.3306 |
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| Monoisotopic Molecular Weight | 244.178692644 |
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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
- 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-Isoleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4r-9520000000-4a8d5feb6e27e4835ac1 | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ei-9120000000-f66ae8859a7be0fa228a | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Isoleucyl-Isoleucine, 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 | splash10-000j-9180000000-73cfcb25e9ae1b9e801e | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-000j-8190000000-86310809ecd22cd66b08 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 6V, Negative | splash10-0006-0490000000-e14f8a355fb5219e0808 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000b-6690000000-e63d156fabfb18873dcc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9300000000-ec914487312ad9804a1f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9000000000-cd78e2b6c4e535f09196 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0590000000-56723c8530689dd941a1 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01sm-1930000000-7edb74e5dc2bf2f4714c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06sr-9500000000-0dff91a54a6a4664adf8 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ox-0690000000-84e69c552ccf3d6d9fb9 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qc-1920000000-28b8ae6fde23dce565e6 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0btc-9400000000-fcf17f9fc7e4cfa22e26 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1190000000-608e2561aceba2a3d88d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9100000000-ceddd1b9cfeded4687c2 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9000000000-0c6d547b7a9a4178937e | 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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