Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:13:52 UTC |
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Update Date | 2023-02-21 17:28:47 UTC |
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HMDB ID | HMDB0041540 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-(5-Methyl-3-oxohexyl)alanine |
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Description | N-(5-Methyl-3-oxohexyl)alanine, also known as N-(3'-one-5'-methyl)hexylalanine, belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(5-Methyl-3-oxohexyl)alanine. |
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Structure | InChI=1S/C10H19NO3/c1-7(2)6-9(12)4-5-11-8(3)10(13)14/h7-8,11H,4-6H2,1-3H3,(H,13,14) |
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Synonyms | Value | Source |
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2-[(5-Methyl-3-oxohexyl)amino]propanoate | HMDB | N-(3'-One-5'-methyl)hexylalanine | HMDB | N-(5-Methyl-3-oxohexyl)alanine | MeSH |
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Chemical Formula | C10H19NO3 |
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Average Molecular Weight | 201.2628 |
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Monoisotopic Molecular Weight | 201.136493479 |
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IUPAC Name | 2-[(5-methyl-3-oxohexyl)amino]propanoic acid |
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Traditional Name | 2-[(5-methyl-3-oxohexyl)amino]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)CCNC(C)C(O)=O |
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InChI Identifier | InChI=1S/C10H19NO3/c1-7(2)6-9(12)4-5-11-8(3)10(13)14/h7-8,11H,4-6H2,1-3H3,(H,13,14) |
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InChI Key | VHHUMCJOXTZJOX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Alanine and derivatives |
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Alternative Parents | |
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Substituents | - Alanine or derivatives
- Alpha-amino acid
- Beta-aminoketone
- Amino acid
- Ketone
- Carboxylic acid
- Secondary aliphatic amine
- Secondary amine
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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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 | Not Available | Not Available |
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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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N-(5-Methyl-3-oxohexyl)alanine,1TMS,isomer #1 | CC(C)CC(=O)CCNC(C)C(=O)O[Si](C)(C)C | 1612.9 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,1TMS,isomer #2 | CC(C)CC(=CCNC(C)C(=O)O)O[Si](C)(C)C | 1743.6 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,1TMS,isomer #3 | CC(C)C=C(CCNC(C)C(=O)O)O[Si](C)(C)C | 1704.7 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,1TMS,isomer #4 | CC(C)CC(=O)CCN(C(C)C(=O)O)[Si](C)(C)C | 1698.3 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #1 | CC(C)CC(=CCNC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1749.8 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #1 | CC(C)CC(=CCNC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1729.8 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #2 | CC(C)C=C(CCNC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1716.3 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #2 | CC(C)C=C(CCNC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1729.3 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #3 | CC(C)CC(=O)CCN(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1713.8 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #3 | CC(C)CC(=O)CCN(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1719.4 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #4 | CC(C)CC(=CCN(C(C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C | 1850.8 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #4 | CC(C)CC(=CCN(C(C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C | 1774.4 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #5 | CC(C)C=C(CCN(C(C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C | 1805.9 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TMS,isomer #5 | CC(C)C=C(CCN(C(C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C | 1788.4 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TMS,isomer #1 | CC(C)CC(=CCN(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 1836.7 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TMS,isomer #1 | CC(C)CC(=CCN(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 1848.1 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TMS,isomer #2 | CC(C)C=C(CCN(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 1821.4 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TMS,isomer #2 | CC(C)C=C(CCN(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 1858.3 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,1TBDMS,isomer #1 | CC(C)CC(=O)CCNC(C)C(=O)O[Si](C)(C)C(C)(C)C | 1837.7 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,1TBDMS,isomer #2 | CC(C)CC(=CCNC(C)C(=O)O)O[Si](C)(C)C(C)(C)C | 1998.5 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,1TBDMS,isomer #3 | CC(C)C=C(CCNC(C)C(=O)O)O[Si](C)(C)C(C)(C)C | 1950.0 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,1TBDMS,isomer #4 | CC(C)CC(=O)CCN(C(C)C(=O)O)[Si](C)(C)C(C)(C)C | 1941.7 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #1 | CC(C)CC(=CCNC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2206.5 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #1 | CC(C)CC(=CCNC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2157.2 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #2 | CC(C)C=C(CCNC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2140.8 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #2 | CC(C)C=C(CCNC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2158.8 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #3 | CC(C)CC(=O)CCN(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2176.9 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #3 | CC(C)CC(=O)CCN(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2146.6 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #4 | CC(C)CC(=CCN(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2322.9 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #4 | CC(C)CC(=CCN(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2183.1 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #5 | CC(C)C=C(CCN(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2296.7 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,2TBDMS,isomer #5 | CC(C)C=C(CCN(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2206.7 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TBDMS,isomer #1 | CC(C)CC(=CCN(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2508.6 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TBDMS,isomer #1 | CC(C)CC(=CCN(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2442.2 | Standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TBDMS,isomer #2 | CC(C)C=C(CCN(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2485.1 | Semi standard non polar | 33892256 | N-(5-Methyl-3-oxohexyl)alanine,3TBDMS,isomer #2 | CC(C)C=C(CCN(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2452.1 | 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 - N-(5-Methyl-3-oxohexyl)alanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zg3-9700000000-7b6ebbb2d59f7f3df311 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine GC-MS (1 TMS) - 70eV, Positive | splash10-05g0-9610000000-d9d4db0830a6123aedee | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 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 - N-(5-Methyl-3-oxohexyl)alanine 10V, Positive-QTOF | splash10-0zgi-2930000000-f6b75a846494219df325 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 20V, Positive-QTOF | splash10-0a4i-8900000000-1bdef5095ff8fc8d2be5 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 40V, Positive-QTOF | splash10-0a4i-9100000000-87317f71a8c205d90134 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 10V, Negative-QTOF | splash10-0udi-2590000000-c6897459fe008c22caa2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 20V, Negative-QTOF | splash10-0zgr-8930000000-4f8cbe88418f310a2f35 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 40V, Negative-QTOF | splash10-00dr-9000000000-96862fe9344e64281407 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 10V, Negative-QTOF | splash10-0ug0-9780000000-071bd40022e0e75b9b62 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 20V, Negative-QTOF | splash10-00bl-9500000000-e6ad1ea307bdab1d1b2d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 40V, Negative-QTOF | splash10-000x-9000000000-1c0146ed83a6be8bf1fc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 10V, Positive-QTOF | splash10-0r00-6920000000-2a9e6cb1d37aa2054a4c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 20V, Positive-QTOF | splash10-06r2-9400000000-11698f284f22c84ca37e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(5-Methyl-3-oxohexyl)alanine 40V, Positive-QTOF | splash10-0a4l-9000000000-997778b2dc6998b771c2 | 2021-09-23 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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