Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 10:32:03 UTC |
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Update Date | 2021-09-26 23:05:18 UTC |
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HMDB ID | HMDB0252607 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Aminohex-5-ynoic acid |
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Description | 4-Aminohex-5-ynoic acid, also known as gamma-acetylenic gaba or 4-aminohexynoate, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review a small amount of articles have been published on 4-Aminohex-5-ynoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminohex-5-ynoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminohex-5-ynoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9) |
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Synonyms | Value | Source |
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4-Aminohex-5-ynoate | Generator | 4-Amino-5-hexynoic acid | MeSH | 4-Aminohexynoate | MeSH | gamma-Acetylenic gaba | MeSH | gamma-Acetylenic-gaba | MeSH |
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Chemical Formula | C6H9NO2 |
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Average Molecular Weight | 127.143 |
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Monoisotopic Molecular Weight | 127.063328534 |
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IUPAC Name | 4-aminohex-5-ynoic acid |
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Traditional Name | 4-aminohex-5-ynoic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(CCC(O)=O)C#C |
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InChI Identifier | InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9) |
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InChI Key | BJNIHWSOVCDBHS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. |
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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 | Gamma amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma amino acid or derivatives
- Medium-chain fatty acid
- Amino fatty acid
- Unsaturated fatty acid
- Fatty acid
- Fatty acyl
- Amino acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Acetylide
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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 | 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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4-Aminohex-5-ynoic acid,2TMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C | 1411.9 | Semi standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C | 1369.0 | Standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C | 1810.0 | Standard polar | 33892256 | 4-Aminohex-5-ynoic acid,2TMS,isomer #2 | C#CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1589.5 | Semi standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TMS,isomer #2 | C#CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1418.9 | Standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TMS,isomer #2 | C#CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1920.2 | Standard polar | 33892256 | 4-Aminohex-5-ynoic acid,3TMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1605.5 | Semi standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,3TMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1511.4 | Standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,3TMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1676.8 | Standard polar | 33892256 | 4-Aminohex-5-ynoic acid,2TBDMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1856.8 | Semi standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TBDMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1817.3 | Standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TBDMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1989.5 | Standard polar | 33892256 | 4-Aminohex-5-ynoic acid,2TBDMS,isomer #2 | C#CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1989.7 | Semi standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TBDMS,isomer #2 | C#CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1836.1 | Standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,2TBDMS,isomer #2 | C#CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2032.2 | Standard polar | 33892256 | 4-Aminohex-5-ynoic acid,3TBDMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2234.5 | Semi standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,3TBDMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2137.2 | Standard non polar | 33892256 | 4-Aminohex-5-ynoic acid,3TBDMS,isomer #1 | C#CC(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1982.3 | Standard 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 - 4-Aminohex-5-ynoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-9000000000-1c7a1b1d79b35feeca75 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminohex-5-ynoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 - 4-Aminohex-5-ynoic acid 10V, Positive-QTOF | splash10-001i-9400000000-d13eea7a3fa8f5d338fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 20V, Positive-QTOF | splash10-014i-9000000000-4fb86fa37f28f6856d4c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 40V, Positive-QTOF | splash10-0gb9-9000000000-52b3c8ae951fcddf2e47 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 10V, Negative-QTOF | splash10-0a59-6900000000-39af96917e1a2fb30192 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 20V, Negative-QTOF | splash10-053r-9100000000-7f561711bf84572877ed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminohex-5-ynoic acid 40V, Negative-QTOF | splash10-0f6x-9000000000-cdd8fcd3d72ada7a5f1d | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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