Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-06 21:03:02 UTC |
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Update Date | 2022-09-22 18:34:22 UTC |
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HMDB ID | HMDB0028932 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Leucyl-Isoleucine |
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Description | Leucyl-Isoleucine is a dipeptide composed of leucine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. |
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Structure | CCC(C)C(NC(=O)C(N)CC(C)C)C(O)=O InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) |
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Synonyms | Value | Source |
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L-I dipeptide | HMDB | L-Leucyl-L-isoleucine | HMDB | Leu-ile | HMDB | Leucine isoleucine dipeptide | HMDB | Leucine-isoleucine dipeptide | HMDB | Leucylisoleucine | HMDB | LI dipeptide | HMDB | 2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-methylpentanoate | HMDB |
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Chemical Formula | C12H24N2O3 |
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Average Molecular Weight | 244.3306 |
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Monoisotopic Molecular Weight | 244.178692644 |
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IUPAC Name | 2-(2-amino-4-methylpentanamido)-3-methylpentanoic acid |
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Traditional Name | leu-ile |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(NC(=O)C(N)CC(C)C)C(O)=O |
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InChI Identifier | InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) |
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InChI Key | AZLASBBHHSLQDB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Leucine or derivatives
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | -0.79 | Extrapolated |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Leucyl-Isoleucine,1TMS,isomer #1 | CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)O[Si](C)(C)C | 1858.2 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,1TMS,isomer #2 | CCC(C)C(NC(=O)C(CC(C)C)N[Si](C)(C)C)C(=O)O | 1906.4 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,1TMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(N)CC(C)C)[Si](C)(C)C | 1855.9 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #1 | CCC(C)C(NC(=O)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1913.3 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #1 | CCC(C)C(NC(=O)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1916.0 | Standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #2 | CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C | 1864.2 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #2 | CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C | 1929.5 | Standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C | 1939.2 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C | 1925.6 | Standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #4 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2089.3 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TMS,isomer #4 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 1962.9 | Standard non polar | 33892256 | Leucyl-Isoleucine,3TMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C | 1946.6 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,3TMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C | 2011.3 | Standard non polar | 33892256 | Leucyl-Isoleucine,3TMS,isomer #2 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2067.5 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,3TMS,isomer #2 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2059.5 | Standard non polar | 33892256 | Leucyl-Isoleucine,3TMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2102.1 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,3TMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2057.4 | Standard non polar | 33892256 | Leucyl-Isoleucine,4TMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2127.3 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,4TMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2156.2 | Standard non polar | 33892256 | Leucyl-Isoleucine,1TBDMS,isomer #1 | CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2100.9 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,1TBDMS,isomer #2 | CCC(C)C(NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O | 2144.1 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,1TBDMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C | 2080.4 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #1 | CCC(C)C(NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2364.9 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #1 | CCC(C)C(NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2297.0 | Standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #2 | CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C | 2320.9 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #2 | CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C | 2297.1 | Standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2384.0 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2283.7 | Standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #4 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2528.6 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,2TBDMS,isomer #4 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2333.0 | Standard non polar | 33892256 | Leucyl-Isoleucine,3TBDMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2587.1 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,3TBDMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2551.6 | Standard non polar | 33892256 | Leucyl-Isoleucine,3TBDMS,isomer #2 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2717.4 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,3TBDMS,isomer #2 | CCC(C)C(NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2589.2 | Standard non polar | 33892256 | Leucyl-Isoleucine,3TBDMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2747.1 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,3TBDMS,isomer #3 | CCC(C)C(C(=O)O)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2576.0 | Standard non polar | 33892256 | Leucyl-Isoleucine,4TBDMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3014.7 | Semi standard non polar | 33892256 | Leucyl-Isoleucine,4TBDMS,isomer #1 | CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2846.2 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Leucyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-9310000000-37cb57a73243c5a02d5e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucyl-Isoleucine GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-9821000000-1638e873754ae7fed28e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 10V, Positive-QTOF | splash10-000b-5590000000-e146f23516e81d8966cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 20V, Positive-QTOF | splash10-00kr-9200000000-7afb25b9dc24536cff71 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 40V, Positive-QTOF | splash10-0aor-9000000000-f791460959d4cf7f51af | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 10V, Negative-QTOF | splash10-0006-0590000000-2e646ec09a7ebb9fd5b8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 20V, Negative-QTOF | splash10-01sm-2940000000-7715d1370bf7edb5c0ae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 40V, Negative-QTOF | splash10-06si-9800000000-8713320249efff659d3b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 10V, Negative-QTOF | splash10-002f-0190000000-6c3571d1b73fdf01cb59 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 20V, Negative-QTOF | splash10-003r-2900000000-31e5b3d21e762013ad79 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 40V, Negative-QTOF | splash10-001j-9200000000-7b17f7a761ab279205e6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 10V, Positive-QTOF | splash10-0002-2390000000-8f7a4007e937a122300b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 20V, Positive-QTOF | splash10-01p9-9410000000-b8c3d8d1baf6471ae3b2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucyl-Isoleucine 40V, Positive-QTOF | splash10-000f-9000000000-0218ed5ec4fb126ac9c8 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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