Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 21:08:21 UTC |
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Update date | 2020-09-17 15:38:30 UTC |
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Primary ID | FDB031141 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | pyruvate |
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Description | Pyruvic acid, also known as pyroracemic acid or 2-oxopropanoate, belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Pyruvic acid is a drug which is used for nutritional supplementation, also for treating dietary shortage or imbalance. Pyruvic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pyruvic acid exists in all living species, ranging from bacteria to humans. Outside of the human body, Pyruvic acid has been detected, but not quantified in, several different foods, such as ohelo berries, cottonseeds, chinese cinnamons, common sages, and vanilla. This could make pyruvic acid a potential biomarker for the consumption of these foods. A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. Pyruvic acid is a potentially toxic compound. |
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CAS Number | 127-17-3 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Ketopropionic acid | ChEBI | 2-Oxopropanoic acid | ChEBI | 2-Oxopropansaeure | ChEBI | 2-Oxopropionsaeure | ChEBI | Acetylformic acid | ChEBI | Acide pyruvique | ChEBI | alpha-Ketopropionic acid | ChEBI | alpha-Oxopropionsaeure | ChEBI | Brenztraubensaeure | ChEBI | BTS | ChEBI | CH3COCOOH | ChEBI | Pyroracemic acid | ChEBI | 2-Oxopropanoate | Kegg | 2-Ketopropionate | Generator | Acetylformate | Generator | a-Ketopropionate | Generator | a-Ketopropionic acid | Generator | alpha-Ketopropionate | Generator | Α-ketopropionate | Generator | Α-ketopropionic acid | Generator | a-Oxopropionsaeure | Generator | Α-oxopropionsaeure | Generator | Pyroracemate | Generator | Pyruvate | Generator | 2-Oxopropionate | HMDB | 2-Oxopropionic acid | HMDB | Acid, pyruvic | MeSH, HMDB | Pyruvic acid | HMDB | alpha-Ketopropanoic acid | HMDB | α-Ketopropanoic acid | HMDB |
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Predicted Properties | |
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Chemical Formula | C3H4O3 |
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IUPAC name | 2-oxopropanoic acid |
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InChI Identifier | InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) |
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InChI Key | LCTONWCANYUPML-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C(O)=O |
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Average Molecular Weight | 88.0621 |
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Monoisotopic Molecular Weight | 88.016043994 |
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Classification |
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Description | Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. |
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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 | Alpha-keto acids and derivatives |
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Direct Parent | Alpha-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-keto acid
- Alpha-hydroxy ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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Physiological effect | Health effect: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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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 | Not Available | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-f315d0752893e7d0c657 | Spectrum | GC-MS | pyruvate, non-derivatized, GC-MS Spectrum | splash10-00dr-4900000000-f26ef76666e40ab9fe61 | Spectrum | GC-MS | pyruvate, 1 MEOX; 1 TMS, GC-MS Spectrum | splash10-00di-5900000000-b8e81f82572d4796e944 | Spectrum | GC-MS | pyruvate, 2 TMS, GC-MS Spectrum | splash10-014i-5970000000-154bf9ad168a12593fcc | Spectrum | GC-MS | pyruvate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-a2cf85a5e1d2379d26df | Spectrum | GC-MS | pyruvate, non-derivatized, GC-MS Spectrum | splash10-00dr-4900000000-f26ef76666e40ab9fe61 | Spectrum | GC-MS | pyruvate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-b8e81f82572d4796e944 | Spectrum | GC-MS | pyruvate, non-derivatized, GC-MS Spectrum | splash10-014i-5970000000-154bf9ad168a12593fcc | Spectrum | GC-MS | pyruvate, non-derivatized, GC-MS Spectrum | splash10-00dr-5900000000-5b1f470d4ff91420618c | Spectrum | Predicted GC-MS | pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-5417b44aa241a7ba27e8 | Spectrum | Predicted GC-MS | pyruvate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dm-9400000000-6db65a709bdc47e3adf7 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-0006-9000000000-a2cf85a5e1d2379d26df | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-000i-9000000000-dd49835da8355fb6e625 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-000i-9000000000-f09d8e3d7a774b255d89 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-0006-9000000000-7d91f6f626cab1a366fd | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0006-9000000000-8ae98cdb3e142034e52a | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-0006-9000000000-e04e6c68013983e1b6dc | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000i-9000000000-dd49835da8355fb6e625 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000i-9000000000-f09d8e3d7a774b255d89 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0006-9000000000-7d91f6f626cab1a366fd | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0006-9000000000-8ae98cdb3e142034e52a | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0006-9000000000-e04e6c68013983e1b6dc | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-d0defa72b09503c6d6d1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000f-9000000000-c25fa150e9c490319a2a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-ccb42b4c05ddd001990f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-faf36ff70d6205370270 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-60c1a02aabf80f51050f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000f-9000000000-ca5f4a2f06787d8b62a0 | Spectrum |
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NMR | |
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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 | 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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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 | 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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