Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:03 UTC |
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Update date | 2019-11-26 02:59:44 UTC |
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Primary ID | FDB004013 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Amino-beta-hydroxybutyric acid |
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Description | Alpha-amino-beta-hydroxybutyric acid, also known as α-amino-β-hydroxybutyrate, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha-amino-beta-hydroxybutyric acid is soluble (in water) and a moderately acidic compound (based on its pKa). Alpha-amino-beta-hydroxybutyric acid can be found in peanut, which makes alpha-amino-beta-hydroxybutyric acid a potential biomarker for the consumption of this food product. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C4H9NO3 |
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IUPAC name | 2-amino-3-hydroxybutanoic acid |
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InChI Identifier | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) |
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InChI Key | AYFVYJQAPQTCCC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(O)C(N)C(O)=O |
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Average Molecular Weight | 119.1192 |
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Monoisotopic Molecular Weight | 119.058243159 |
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Classification |
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Description | Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
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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 | Alpha amino acids |
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Alternative Parents | |
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Substituents | - Alpha-amino acid
- Beta-hydroxy acid
- Short-chain hydroxy acid
- Hydroxy acid
- Fatty acid
- Amino acid
- Secondary alcohol
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- 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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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a6r-9000000000-c5cc6c7db939aaff588d | 2014-09-20 | View Spectrum | GC-MS | alpha-Amino-beta-hydroxybutyric acid, 2 TMS, GC-MS Spectrum | splash10-0159-2910000000-e6b5f5e3bec2e06056b7 | Spectrum | GC-MS | alpha-Amino-beta-hydroxybutyric acid, 3 TMS, GC-MS Spectrum | splash10-0gb9-1930000000-7eb1d8ae3084e48415c4 | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9000000000-8f1df349010054a76b9d | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Amino-beta-hydroxybutyric acid, TBDMS_2_4, 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 - 70V, Negative | splash10-01b9-5900000000-53e0c034731bb5962ce8 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 55V, Negative | splash10-014i-2900000000-3cd886bca76284cae805 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 45V, Negative | splash10-014i-1900000000-168b9aa63418f9582c58 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 90V, Negative | splash10-00xr-9500000000-157c5b0c054a12eb58fc | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 85V, Negative | splash10-00xr-9700000000-1a7e264005a7490f7786 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 80V, Negative | splash10-01b9-6900000000-3043a243052c7f56959d | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-014i-1900000000-94e5f90650902748ae98 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 95V, Negative | splash10-00di-9400000000-6a0ebe7de8d24ffb6c15 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-00di-9000000000-9476f84c49ad13cf1f9f | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 75V, Negative | splash10-01b9-6910000000-cf1ee32a5b62b0abd4b4 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Negative | splash10-014i-3900000000-36ad275c91930e97b64e | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 65V, Negative | splash10-014i-3900000000-2a00cebc7f3a329df6ed | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 25V, Negative | splash10-01b9-6900000000-7305f5ad19d186e97c37 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 50V, Negative | splash10-014i-1900000000-7d7a5cc61e770f2d121c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1900000000-b8b8efe7f1ad677646d5 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9000000000-4770d45ba3772a5d2343 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0a4i-9000000000-1b7c47d2ee470eaead9a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 15V, Positive | splash10-00di-9400000000-a2b9e7dbbd9595a62299 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-f6611e960c630fb6b46d | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-6900000000-c9e0cfded9e7d1f0659c | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9200000000-741e811ab80b3a4aad06 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-6d8b3a855d71e8320210 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-6900000000-1c0d563cdf8b531c006a | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kmi-9500000000-1927e51953ae0a6b640e | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9000000000-e98d60de32a8aba4bd7c | 2015-05-27 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 22.5 MHz, D2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | ALPHA-AMINO-BETA-HYDROXYBUTYRIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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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 | Not Available |
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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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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 | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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