Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:40:11 UTC |
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Update date | 2020-09-17 15:41:26 UTC |
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Primary ID | FDB024120 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (S)-2-Acetolactate |
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Description | (S)-2-Acetolactate, also known as b-dyn a, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms (S)-2-Acetolactate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (S)-2-Acetolactate exists in all living species, ranging from bacteria to humans. Outside of the human body, (S)-2-Acetolactate has been detected, but not quantified in, several different foods, such as european chestnuts, rosemaries, half-highbush blueberries, pineapples, and chinese water chestnuts. This could make (S)-2-acetolactate a potential biomarker for the consumption of these foods. |
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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 | C5H8O4 |
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IUPAC name | (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid |
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InChI Identifier | InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1 |
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InChI Key | NMDWGEGFJUBKLB-YFKPBYRVSA-N |
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Isomeric SMILES | CC(=O)[C@](C)(O)C(O)=O |
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Average Molecular Weight | 132.1146 |
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Monoisotopic Molecular Weight | 132.042258744 |
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Classification |
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Description | Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Short-chain keto acids and derivatives |
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Direct Parent | Short-chain keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta-keto acid
- Branched fatty acid
- Hydroxy fatty acid
- Short-chain keto acid
- Methyl-branched fatty acid
- Alpha-hydroxy acid
- Fatty acyl
- Acyloin
- Beta-hydroxy ketone
- Hydroxy acid
- Tertiary alcohol
- Alpha-hydroxy ketone
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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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Predicted GC-MS | (S)-2-Acetolactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-0c1fe460a2ec8a1a255d | Spectrum | Predicted GC-MS | (S)-2-Acetolactate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0303-9780000000-ed6c7b366835f2a4a9c0 | Spectrum | Predicted GC-MS | (S)-2-Acetolactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-5900000000-a14af8bd96fdcce5e84f | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-015l-9400000000-53c1f10a4a9b63a25574 | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01b9-9000000000-03c96ef4ce31ab174fdd | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-9700000000-641c507686f1b0493bde | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-cd68c82882667330e329 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-9000000000-f0530bd3c4f32baa697c | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9300000000-0c998add67e750d36bc4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9200000000-3e8a380405cb5b02d1d7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-aeeb164d9240ff735bc5 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ke-9200000000-c8b983df55a14da2898a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-79267be0bc618dc8018f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-cd1679ff8fbd31e9b90f | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 389710 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C06010 |
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Pubchem Compound ID | 440878 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 18409 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB06855 |
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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 | Not Available |
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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 | |
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