Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 18:26:21 UTC |
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Updated at | 2021-08-12 19:51:47 UTC |
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NP-MRD ID | NP0002663 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Methyl 4-aminobutyrate |
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Provided By | BMRB |
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Description | Methyl 4-aminobutanoate is also known as methyl 4-aminobutyric acid. It was first documented in 1986 (PMID: 3701787). Based on a literature review a small amount of articles have been published on methyl 4-aminobutanoate (PMID: 17984079) (PMID: 1673070). |
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Structure | InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3 |
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Synonyms | Value | Source |
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4-Aminobutyric acid methyl ester | ChEBI | Methyl 4-aminobutyrate | ChEBI | Methyl gamma-aminobutyrate | ChEBI | 4-Aminobutyrate methyl ester | Generator | Methyl 4-aminobutyric acid | Generator | Methyl g-aminobutyrate | Generator | Methyl g-aminobutyric acid | Generator | Methyl gamma-aminobutyric acid | Generator | Methyl γ-aminobutyrate | Generator | Methyl γ-aminobutyric acid | Generator | Methyl 4-aminobutanoic acid | Generator | GABA methyl ester | MeSH | 4-Aminobutyric acid methyl ester hydrochloride | MeSH | gamma-Aminobutyric acid methyl ester | MeSH | Methyl gaba | MeSH |
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Chemical Formula | C5H11NO2 |
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Average Mass | 117.1463 Da |
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Monoisotopic Mass | 117.07898 Da |
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IUPAC Name | methyl 4-aminobutanoate |
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Traditional Name | methyl 4-aminobutanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CCCN |
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InChI Identifier | InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3 |
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InChI Key | KVQGGLZHHFGHPU-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | This compound 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
- Fatty acid ester
- Fatty acid methyl ester
- Fatty acyl
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Organic oxide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Frenguelli BG, Blake JF, Brown MW, Collingridge GL: Electrogenic uptake contributes a major component of the depolarizing action of L-glutamate in rat hippocampal slices. Br J Pharmacol. 1991 Feb;102(2):355-62. doi: 10.1111/j.1476-5381.1991.tb12178.x. [PubMed:1673070 ]
- Silverman RB, Durkee SC, Invergo BJ: 4-Amino-2-(substituted methyl)-2-butenoic acids: substrates and potent inhibitors of gamma-aminobutyric acid aminotransferase. J Med Chem. 1986 May;29(5):764-70. doi: 10.1021/jm00155a029. [PubMed:3701787 ]
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