Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-08-27 21:47:38 UTC |
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Update Date | 2021-09-14 15:44:49 UTC |
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HMDB ID | HMDB0242176 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | gamma-Glutamyl-2-aminobutyrate |
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Description | gamma-Glutamyl-2-aminobutyrate, also known as g-glu-abu(1-), belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on gamma-Glutamyl-2-aminobutyrate. |
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Structure | CCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1 |
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Synonyms | Value | Source |
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g-Glutamyl-2-aminobutyrate | Generator | g-Glutamyl-2-aminobutyric acid | Generator | gamma-Glutamyl-2-aminobutyric acid | Generator | Γ-glutamyl-2-aminobutyrate | Generator | Γ-glutamyl-2-aminobutyric acid | Generator | g-Glu-abu(1-) | HMDB | Γ-glu-abu(1-) | HMDB | gamma-Glutamyl-2-aminobutyrate | ChEBI |
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Chemical Formula | C9H15N2O5 |
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Average Molecular Weight | 231.229 |
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Monoisotopic Molecular Weight | 231.098645171 |
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IUPAC Name | 2-azaniumyl-4-[(1-carboxypropyl)carbamoyl]butanoate |
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Traditional Name | 2-ammonio-4-[(1-carboxypropyl)carbamoyl]butanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O |
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InChI Identifier | InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1 |
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InChI Key | FUZOZPRKGAXGOB-UHFFFAOYSA-M |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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 | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - N-acyl-alpha amino acid or derivatives
- Alpha-amino acid
- Dicarboxylic acid or derivatives
- Fatty acid
- Amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Organic nitrogen compound
- Amine
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic anion
- 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 | 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-2-aminobutyrate,1TMS,isomer #1 | CCC(C(=O)[O-])N(C(=O)CCC([NH3+])C(=O)[O-])[Si](C)(C)C | 1808.9 | Semi standard non polar | 33892256 | gamma-Glutamyl-2-aminobutyrate,1TMS,isomer #1 | CCC(C(=O)[O-])N(C(=O)CCC([NH3+])C(=O)[O-])[Si](C)(C)C | 1833.7 | Standard non polar | 33892256 | gamma-Glutamyl-2-aminobutyrate,1TMS,isomer #1 | CCC(C(=O)[O-])N(C(=O)CCC([NH3+])C(=O)[O-])[Si](C)(C)C | 2533.1 | Standard polar | 33892256 | gamma-Glutamyl-2-aminobutyrate,1TBDMS,isomer #1 | CCC(C(=O)[O-])N(C(=O)CCC([NH3+])C(=O)[O-])[Si](C)(C)C(C)(C)C | 2066.0 | Semi standard non polar | 33892256 | gamma-Glutamyl-2-aminobutyrate,1TBDMS,isomer #1 | CCC(C(=O)[O-])N(C(=O)CCC([NH3+])C(=O)[O-])[Si](C)(C)C(C)(C)C | 2062.9 | Standard non polar | 33892256 | gamma-Glutamyl-2-aminobutyrate,1TBDMS,isomer #1 | CCC(C(=O)[O-])N(C(=O)CCC([NH3+])C(=O)[O-])[Si](C)(C)C(C)(C)C | 2577.5 | Standard polar | 33892256 |
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Spectra |
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| 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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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 21232230 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 78437958 |
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PDB ID | Not Available |
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ChEBI ID | 133093 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]
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