Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:18 UTC |
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Update date | 2019-11-26 03:07:22 UTC |
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Primary ID | FDB012680 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | D-2-Aminobutanoic acid |
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Description | Constituent of seedlings of Glycine max (soybean), Dolichos lablab (hyacinth bean), Canavalia gladiata (swordbean), Arachis hypogaea (peanut), Pisum sativum (pea), Phaseolus vulgaris (kidney bean) and Vigna sesquipedalis (asparagus bean) after hydrolysis
alpha-Aminobutyric acid (AABA) is an isomer of the amino acid aminobutyric acid. It is a key intermediate in the biosynthesis of ophthalmic acid or ophthalmate. D-2-Aminobutanoic acid is found in many foods, some of which are nuts, common pea, yellow wax bean, and pulses. |
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CAS Number | 2623-91-8 |
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Structure | |
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Synonyms | Synonym | Source |
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(2R)-2-Aminobutyric acid | ChEBI | (R)-2-Aminobutanoic acid | ChEBI | (R)-2-Aminobutyric acid | ChEBI | alpha-Aminobutyric acid | ChEBI | D-(-)-2-Aminobutyric acid | ChEBI | D-2-Aminobutanoic acid | ChEBI | D-2-Aminobuttersaeure | ChEBI | D-2-Aminobutyrate | ChEBI | D-2-Aminobutyric acid | ChEBI | (2R)-2-Aminobutyrate | Generator | (R)-2-Aminobutanoate | Generator | (R)-2-Aminobutyrate | Generator | a-Aminobutyrate | Generator | a-Aminobutyric acid | Generator | alpha-Aminobutyrate | Generator | Α-aminobutyrate | Generator | Α-aminobutyric acid | Generator | D-(-)-2-Aminobutyrate | Generator | D-2-Aminobutanoate | Generator | D-a-Aminobutyrate | Generator | D-a-Aminobutyric acid | Generator | D-alpha-Aminobutyrate | Generator | D-Α-aminobutyrate | Generator | D-Α-aminobutyric acid | Generator | (2R)-2-Aminobutanoate | HMDB | (2R)-2-Aminobutanoic acid | HMDB | (R)-2-Amino-butanoate | HMDB | (R)-2-Amino-butanoic acid | HMDB | delta-(-)-2-Aminobutyric acid | HMDB | delta-2-Aminobutanoate | HMDB | delta-2-Aminobutanoic acid | HMDB | delta-2-Aminobuttersaeure | HMDB | delta-2-Aminobutyrate | HMDB | delta-2-Aminobutyric acid | HMDB | delta-alpha-Aminobutyric acid | HMDB | 2R-Amino-butanoate | HMDB | (2S)-2-Aminobutanoic acid | HMDB | alpha-Aminobutyric acid, (S)-isomer | HMDB | Butyrine, (S)-isomer | HMDB | L-2-Aminobutyric acid | HMDB | Homoalanine | HMDB | 2-Aminobutyric acid | HMDB | 2-Aminobutanoic acid | HMDB | alpha-Aminobutyric acid, (+-)-isomer | HMDB | Butyrine, (R)-isomer | HMDB | Butyrine | HMDB | Butyrine, (+-)-isomer | HMDB | L-Homoalanine | HMDB | alpha-Aminobutyric acid, (R)-isomer | HMDB | (R)-(-)-2-Aminobutyric acid | biospider | (R)-2-amino-Butanoate | HMDB | (R)-2-amino-Butanoic acid | HMDB | 2-Aminobutanoic acid, 9CI; D-form | db_source | D-AABA | manual | D-alpha-aminobutyric acid | manual | α-aminobutyrate | Generator | α-aminobutyric acid | Generator |
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Predicted Properties | |
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Chemical Formula | C4H9NO2 |
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IUPAC name | (2R)-2-aminobutanoic acid |
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InChI Identifier | InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 |
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InChI Key | QWCKQJZIFLGMSD-GSVOUGTGSA-N |
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Isomeric SMILES | CC[C@@H](N)C(O)=O |
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Average Molecular Weight | 103.1198 |
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Monoisotopic Molecular Weight | 103.063328537 |
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Classification |
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Description | Belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-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 | D-alpha-amino acids |
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Alternative Parents | |
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Substituents | - D-alpha-amino acid
- Fatty acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Carbonyl group
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 46.59%; H 8.80%; N 13.58%; O 31.03% | DFC |
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Melting Point | Mp 292° dec. | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]20D -7.86 (H2O) (5M HCl) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | D-2-Aminobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9000000000-231d9b85dacdfc8cfa1a | Spectrum | Predicted GC-MS | D-2-Aminobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9100000000-33d5541d982bdb08b1cc | Spectrum | Predicted GC-MS | D-2-Aminobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | D-2-Aminobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | D-2-Aminobutanoic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | D-2-Aminobutanoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | D-2-Aminobutanoic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4i-9100000000-0daee71ea831f7bbc7d9 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0a4l-9000000000-bfbde6993a601589833a | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-052f-9000000000-2758c754fa3d1a866313 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0udi-0900000000-80692ccd320ae9397188 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-000i-9000000000-0c48c0d7bd360678818d | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0a4i-9000000000-3f73f991c6b16f4243de | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0udi-0900000000-30bd7a490cb370274562 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0uk9-0900000000-4643b2987ca1e5d6835d | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0a4i-9000000000-b00f3c9d8e1430fd47d9 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0udi-4900000000-4f8fca780d8148405257 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-000i-9000000000-0e57b77365acd0b22fb6 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-0udi-0900000000-aa6a0c5e4a3ee00a68ad | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-0udi-0900000000-fade3973755c5e8311cf | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-0udi-0900000000-4b7a0e5c50e7e0b22d32 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-0udi-4900000000-8ff7d03a0770e04e7c91 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-0a4i-9100000000-ba75c4a0743928ae4796 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-0a4i-9000000000-ce841184a0d4a39e10cb | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0a4l-9000000000-da87cbb3df36c3786e14 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-0006-9000000000-915c65b6ad120179d86e | 2012-08-31 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pb9-9300000000-bf6d819e5329e5129707 | 2017-07-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-75c44b202b0cf165ca64 | 2017-07-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-48f42fa88ffd58848a44 | 2017-07-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2900000000-19ddd8258055e0c777c7 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-9800000000-e086424e89a725ee4f8e | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-b493c61a56938d3b47d5 | 2017-07-26 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 388757 |
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ChEMBL ID | CHEMBL553426 |
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KEGG Compound ID | C02261 |
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Pubchem Compound ID | 439691 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 28797 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB04454 |
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HMDB ID | HMDB00650 |
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CRC / DFC (Dictionary of Food Compounds) ID | HJR33-A:HJQ85-M |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | DBB |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Alpha-Aminobutyric_acid |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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