Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 01:23:38 UTC |
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Update Date | 2022-03-07 03:17:45 UTC |
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HMDB ID | HMDB0060477 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | gamma-Glutamyl-beta-aminopropiononitrile |
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Description | gamma-Glutamyl-beta-aminopropiononitrile belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). gamma-Glutamyl-beta-aminopropiononitrile is a very strong basic compound (based on its pKa). gamma-Glutamyl-beta-aminopropiononitrile exists in all living organisms, ranging from bacteria to humans. |
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Structure | [H][C@](N)(CCC(O)=NCCC#N)C(O)=O InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1 |
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Synonyms | Value | Source |
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gamma-Glutamyl-3-aminopropiononitrile | ChEBI | g-Glutamyl-3-aminopropiononitrile | Generator | Γ-glutamyl-3-aminopropiononitrile | Generator | g-Glutamyl-b-aminopropiononitrile | Generator | Γ-glutamyl-β-aminopropiononitrile | Generator |
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Chemical Formula | C8H13N3O3 |
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Average Molecular Weight | 199.2071 |
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Monoisotopic Molecular Weight | 199.095691297 |
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IUPAC Name | (2S)-2-amino-4-[(2-cyanoethyl)-C-hydroxycarbonimidoyl]butanoic acid |
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Traditional Name | (2S)-2-amino-4-[(2-cyanoethyl)-C-hydroxycarbonimidoyl]butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](N)(CCC(O)=NCCC#N)C(O)=O |
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InChI Identifier | InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1 |
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InChI Key | VQPVVWAFTIFKDD-LURJTMIESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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 | Glutamine and derivatives |
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Alternative Parents | |
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Substituents | - Glutamine or derivatives
- Alpha-amino acid
- L-alpha-amino acid
- Fatty amide
- Fatty acyl
- Fatty acid
- N-acyl-amine
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonitrile
- Nitrile
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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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gamma-Glutamyl-beta-aminopropiononitrile,1TMS,isomer #1 | C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=NCCC#N | 2072.3 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,1TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=NCCC#N | 2018.0 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,1TMS,isomer #3 | C[Si](C)(C)N[C@@H](CCC(O)=NCCC#N)C(=O)O | 2104.9 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](N)CCC(=NCCC#N)O[Si](C)(C)C | 1995.7 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TMS,isomer #2 | C[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C)C(=O)O | 2116.7 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TMS,isomer #3 | C[Si](C)(C)N[C@@H](CCC(O)=NCCC#N)C(=O)O[Si](C)(C)C | 2075.1 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TMS,isomer #4 | C[Si](C)(C)N([C@@H](CCC(O)=NCCC#N)C(=O)O)[Si](C)(C)C | 2214.9 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #1 | C[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2072.5 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #1 | C[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2068.1 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #1 | C[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2769.2 | Standard polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #2 | C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NCCC#N | 2206.1 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #2 | C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NCCC#N | 2143.0 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #2 | C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NCCC#N | 2903.4 | Standard polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](CCC(O)=NCCC#N)N([Si](C)(C)C)[Si](C)(C)C | 2174.2 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](CCC(O)=NCCC#N)N([Si](C)(C)C)[Si](C)(C)C | 2106.5 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](CCC(O)=NCCC#N)N([Si](C)(C)C)[Si](C)(C)C | 2969.6 | Standard polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CCC(=NCCC#N)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2183.3 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CCC(=NCCC#N)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2174.5 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CCC(=NCCC#N)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2570.9 | Standard polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=NCCC#N | 2279.8 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=NCCC#N | 2213.8 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=NCCC#N)C(=O)O | 2308.6 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C | 2357.4 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C)C(=O)O | 2497.5 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=NCCC#N)C(=O)O[Si](C)(C)C(C)(C)C | 2455.8 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=NCCC#N)C(=O)O)[Si](C)(C)C(C)(C)C | 2611.3 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2608.2 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2618.5 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2905.9 | Standard polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NCCC#N | 2801.5 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NCCC#N | 2682.7 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NCCC#N | 2973.1 | Standard polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=NCCC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2790.4 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=NCCC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2739.5 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=NCCC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3063.3 | Standard polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2981.2 | Semi standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2859.7 | Standard non polar | 33892256 | gamma-Glutamyl-beta-aminopropiononitrile,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=NCCC#N)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2839.0 | 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 - gamma-Glutamyl-beta-aminopropiononitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uec-9200000000-f218d4c91166ca03ce38 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile GC-MS (2 TMS) - 70eV, Positive | splash10-004i-4290000000-3a1d60db995aff45ffa3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 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 - gamma-Glutamyl-beta-aminopropiononitrile 10V, Positive-QTOF | splash10-0gb9-9810000000-a233576842f26de13176 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 20V, Positive-QTOF | splash10-0gb9-9200000000-a6db4bf10b3c15dfd50f | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 40V, Positive-QTOF | splash10-0uxr-9000000000-917dcb7053cf2f990749 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 10V, Negative-QTOF | splash10-0002-0900000000-9d0a6c69667f7d6a86fd | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 20V, Negative-QTOF | splash10-00l2-4900000000-e2cc039bb0175e6b7161 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 40V, Negative-QTOF | splash10-0006-9100000000-cc0e7eb8ba343b858c49 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 10V, Positive-QTOF | splash10-0udi-4590000000-0a447d1b6cfc6063f94b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 20V, Positive-QTOF | splash10-000i-9400000000-c22ed552944f5df105f1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 40V, Positive-QTOF | splash10-0zg0-9000000000-97712e263528b7044832 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 10V, Negative-QTOF | splash10-001i-1900000000-496e5c0ed03ca00229a5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 20V, Negative-QTOF | splash10-00ur-9700000000-d3f6caee9c201874729a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-aminopropiononitrile 40V, Negative-QTOF | splash10-00kf-9200000000-b077f442c50f547f7366 | 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) | 2021-09-24 | 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 |
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