| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:27:34 UTC |
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| Update date | 2020-04-21 18:02:28 UTC |
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| Primary ID | FDB023289 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Sulfopyruvic acid |
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| Description | 3-Sulfopyruvic acid is the product of the transamination of cysteinesulfonate in a reaction catalyzed by aspartate aminotransferase. 3-sulfopyruvic acid is stable and is reduced by malate dehydrogenase to beta-sulfolactate, which is excreted in the urine. Cysteinesulfonate, 3-sulfopyruvic acid, and beta-sulfolactate are reversibly interconverted in vivo. (PMID: 3346220) [HMDB]. 3-Sulfopyruvic acid is found in many foods, some of which are oval-leaf huckleberry, loganberry, wild rice, and rambutan. |
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| CAS Number | 98022-26-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C3H4O6S |
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| IUPAC name | 2-oxo-3-sulfopropanoic acid |
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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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| Isomeric SMILES | OC(=O)C(=O)CS(O)(=O)=O |
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| Average Molecular Weight | 168.125 |
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| Monoisotopic Molecular Weight | 167.97285855 |
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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
- 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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| 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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| Predicted GC-MS | 3-Sulfopyruvic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9300000000-8fb65d208d027ce47187 | Spectrum | | Predicted GC-MS | 3-Sulfopyruvic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9310000000-852dd197381758581de3 | Spectrum | | Predicted GC-MS | 3-Sulfopyruvic acid, 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 | splash10-014i-0900000000-094511841526eb040890 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g4i-2900000000-77b615b663328d3fe524 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9500000000-bf672301532b1817de74 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-4e67b7b2992779903679 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-3900000000-9801b0e1faeb0f73a93b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-7900000000-7a1af7df664000361846 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-5900000000-8c6e190717a212c1f83b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-762dfd631fed0cc2e666 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-9000000000-440cd593424b9672a3c7 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-62e3604ba5cc3505465b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0089-9600000000-fad73b53a872db46f577 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-ff8f9426210041ec9988 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 389590 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C05528 |
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| Pubchem Compound ID | 440717 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 16894 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | DB02156 |
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| HMDB ID | HMDB04045 |
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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 | SPV |
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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 | |
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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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