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Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-08-13 09:37:36 UTC |
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Update Date | 2020-02-26 21:24:55 UTC |
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HMDB ID | HMDB0004045 |
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Secondary Accession Numbers | - HMDB0060174
- HMDB04045
- HMDB60174
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Metabolite Identification |
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Common Name | 3-Sulfopyruvic acid |
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Description | 3-Sulfopyruvic acid, also known as 3-sulfopyruvate, 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. A carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. 3-Sulfopyruvic acid is a drug. 3-Sulfopyruvic acid is an extremely strong acidic compound (based on its pKa). 3-Sulfopyruvic acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 3-sulfopyruvic acid has been detected, but not quantified in, several different foods, such as roselles, green zucchinis, red huckleberries, annual wild rices, and bitter gourds. This could make 3-sulfopyruvic acid a potential biomarker for the consumption of these foods. |
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Structure | |
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Synonyms | Value | Source |
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2-Carboxy-2-oxoethanesulfonic acid | ChEBI | 3-Sulfopyruvate | ChEBI | beta-Sulfopyruvic acid | ChEBI | SULFopyruvATE | ChEBI | 2-Carboxy-2-oxoethanesulfonate | Generator | 2-Carboxy-2-oxoethanesulphonate | Generator | 2-Carboxy-2-oxoethanesulphonic acid | Generator | 3-Sulphopyruvate | Generator | 3-Sulphopyruvic acid | Generator | b-Sulfopyruvate | Generator | b-Sulfopyruvic acid | Generator | b-Sulphopyruvate | Generator | b-Sulphopyruvic acid | Generator | beta-Sulfopyruvate | Generator | beta-Sulphopyruvate | Generator | beta-Sulphopyruvic acid | Generator | Β-sulfopyruvate | Generator | Β-sulfopyruvic acid | Generator | Β-sulphopyruvate | Generator | Β-sulphopyruvic acid | Generator | Sulfopyruvic acid | Generator | Sulphopyruvate | Generator | Sulphopyruvic acid | Generator | 2-oxo-3-SulfO-propanoate | HMDB | 2-oxo-3-SulfO-propanoic acid | HMDB | 2-oxo-3-Sulfopropanoate | HMDB | 2-oxo-3-Sulfopropanoic acid | HMDB | 3-Sulfonatopyruvate | HMDB |
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Chemical Formula | C3H4O6S |
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Average Molecular Weight | 168.125 |
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Monoisotopic Molecular Weight | 167.97285855 |
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IUPAC Name | 2-oxo-3-sulfopropanoic acid |
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Traditional Name | sulfopyruvate |
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CAS Registry Number | 98022-26-5 |
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SMILES | OC(=O)C(=O)CS(O)(=O)=O |
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InChI Identifier | InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9) |
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InChI Key | BUTHMSUEBYPMKJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organosulfur 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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Disposition | Route of exposure: Source: |
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Role | Industrial application: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | -1.701 | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9300000000-8fb65d208d027ce47187 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-9310000000-852dd197381758581de3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-094511841526eb040890 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g4i-2900000000-77b615b663328d3fe524 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9500000000-bf672301532b1817de74 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-4e67b7b2992779903679 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-3900000000-9801b0e1faeb0f73a93b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-7900000000-7a1af7df664000361846 | Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB02156 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB023289 |
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KNApSAcK ID | C00000764 |
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Chemspider ID | 389590 |
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KEGG Compound ID | C05528 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 440717 |
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PDB ID | Not Available |
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ChEBI ID | 16894 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Weinstein CL, Griffith OW: Cysteinesulfonate and beta-sulfopyruvate metabolism. Partitioning between decarboxylation, transamination, and reduction pathways. J Biol Chem. 1988 Mar 15;263(8):3735-43. [PubMed:3346220 ]
- Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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