Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:22:29 UTC |
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Update date | 2015-07-21 06:57:27 UTC |
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Primary ID | FDB022965 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | beta-Sulfinyl pyruvate |
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Description | 3-Sulfinylpyruvic acid, also known as beta-sulfinyl pyruvate or 3-sulphinopyruvate, 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. 3-Sulfinylpyruvic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Sulfinylpyruvic acid exists in all living organisms, ranging from bacteria to humans. |
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CAS Number | 88947-38-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C3H4O5S |
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IUPAC name | 2-oxo-3-sulfinopropanoic acid |
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InChI Identifier | InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8) |
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InChI Key | JXYLQEMXCAAMOL-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)C(=O)CS(O)=O |
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Average Molecular Weight | 152.126 |
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Monoisotopic Molecular Weight | 151.977943928 |
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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
- Sulfinic acid
- Ketone
- Alkanesulfinic acid
- Alkanesulfinic acid or derivatives
- Sulfinic acid derivative
- 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 | Biological location: Source: |
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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 | beta-Sulfinyl pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bvl-9300000000-b9d5aeadd8b7738b7353 | Spectrum | Predicted GC-MS | beta-Sulfinyl pyruvate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-9600000000-56bba3bcd18999fead91 | Spectrum | Predicted GC-MS | beta-Sulfinyl pyruvate, 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 | splash10-0f89-0900000000-871c9b0796f2447470ed | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00li-9600000000-da362e24b25de10e7c3e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-47872b5d21e6463c1ffc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000000-d91ad6a6d2809d9a6714 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fb9-9400000000-f213ed656a1bcd5e1554 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0w93-9400000000-7973a19a971bd544bf7e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ulc-9600000000-23622faf57828eab4fed | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-9000000000-4fae7c347514ef087b68 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9000000000-5f2edaa9051f5ab324ba | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-9216d677abe986964826 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000000-64a44662186d1bb88d15 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-16b11026ba456f1a6f3c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 108 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05527 |
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Pubchem Compound ID | 110 |
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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 | HMDB02332 |
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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 | |
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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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