Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:20:38 UTC |
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Update date | 2015-07-21 06:57:24 UTC |
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Primary ID | FDB022856 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Mercaptolactic acid |
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Description | 3-Mercaptolactic acid, also known as 3-mercaptolactate, 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-Mercaptolactic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-mercaptolactic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Mercaptolactic acid. |
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CAS Number | 2614-83-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C3H6O3S |
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IUPAC name | 2-hydroxy-3-sulfanylpropanoic acid |
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InChI Identifier | InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6) |
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InChI Key | OLQOVQTWRIJPRE-UHFFFAOYSA-N |
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Isomeric SMILES | OC(CS)C(O)=O |
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Average Molecular Weight | 122.143 |
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Monoisotopic Molecular Weight | 122.003764748 |
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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 | - Monosaccharide
- Hydroxy acid
- Alpha-hydroxy acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alkylthiol
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 | 3-Mercaptolactic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002g-9000000000-ec302f4694b6fbe742e4 | Spectrum | Predicted GC-MS | 3-Mercaptolactic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0101-6900000000-98313ee0ac74efcd81ec | Spectrum | Predicted GC-MS | 3-Mercaptolactic 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 | splash10-0ab9-2900000000-55f12b41f09e42cb47fe | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05i0-9800000000-5b40640f82765202a931 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-8d35c46555f8bdd847ad | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-5900000000-c6cd293513c4793101fa | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-6900000000-9ddf197cc5dea25f92f1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05cu-9000000000-ebb35603167a0fe7949e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00ei-9600000000-1bb94b127c625b0d2c7e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9800000000-84ad16e616d5892fcac4 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-0d197946f5f3da97fbe6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-2facde427c58aeabdf38 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 141158 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05823 |
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Pubchem Compound ID | 160645 |
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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 | HMDB02127 |
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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 | 46576 |
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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 | Not Available |
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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 | 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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