Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:55 UTC |
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Update date | 2019-11-26 03:02:07 UTC |
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Primary ID | FDB008112 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Hydroxy-2-oxopropanoic acid |
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Description | 3-Hydroxy-2-oxopropanoic acid belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. 3-Hydroxy-2-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Hydroxy-2-oxopropanoic acid is a cabbage, radish, and sour tasting compound. 3-Hydroxy-2-oxopropanoic acid has been detected, but not quantified in, a few different foods, such as alcoholic beverages, cocoa and cocoa products, and milk and milk products. This could make 3-hydroxy-2-oxopropanoic acid a potential biomarker for the consumption of these foods. |
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CAS Number | 1113-60-6 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Hydroxy-2-oxopropanoate | Generator | 3-Hydroxypyruvate | biospider | 3-Hydroxypyruvic acid | biospider | Aldehydohydroxyacetic acid | db_source | Beta-hydroxypyruvate | biospider | Beta-hydroxypyruvic acid | biospider | FEMA 3843 | db_source | Formylglycollic acid | db_source | Formylhydroxyacetic acid | db_source | Hydroxypyruvate | biospider | Hydroxypyruvic acid | db_source | Oh-PYR | biospider | Oh-pyruvate | biospider |
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Predicted Properties | |
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Chemical Formula | C6H8O8 |
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IUPAC name | 2-hydroxy-3-oxopropanoic acid; 3-hydroxy-2-oxopropanoic acid |
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InChI Identifier | InChI=1S/2C3H4O4/c2*4-1-2(5)3(6)7/h4H,1H2,(H,6,7);1-2,5H,(H,6,7) |
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InChI Key | GOSADFBTWDYNFL-UHFFFAOYSA-N |
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Isomeric SMILES | OCC(=O)C(O)=O.OC(C=O)C(O)=O |
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Average Molecular Weight | 208.1229 |
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Monoisotopic Molecular Weight | 208.021917232 |
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Classification |
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Description | Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Monosaccharides |
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Alternative Parents | |
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Substituents | - Alpha-hydroxy acid
- Hydroxy acid
- 1,3-dicarbonyl compound
- Monosaccharide
- Alpha-hydroxyaldehyde
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Aldehyde
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- Aliphatic acyclic compound
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Molecular Framework | Not Available |
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External Descriptors | Not Available |
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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 | 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 34.63%; H 3.87%; O 61.50% | DFC |
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Melting Point | Mp 81-82° 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 | 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 | Not Available |
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External Links |
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ChemSpider ID | 939 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00168 |
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Pubchem Compound ID | 964 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 30841 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB02951 |
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HMDB ID | HMDB01352 |
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CRC / DFC (Dictionary of Food Compounds) ID | DCF30-A:DCF30-A |
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EAFUS ID | 1774 |
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Dr. Duke ID | Not Available |
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BIGG ID | 34120 |
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KNApSAcK ID | C00007563 |
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HET ID | 3PY |
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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 | rw1465121 |
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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 | Name | Gene Name | UniProt ID |
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Putative hydroxypyruvate isomerase | HYI | Q5T013 |
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Pathways | |
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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 | Flavor | Citations |
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sour |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| radish |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cabbage |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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