Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 18:09:07 UTC |
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Update Date | 2021-09-14 15:46:31 UTC |
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HMDB ID | HMDB0060626 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Malathion monocarboxylic acid |
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Description | Malathion monocarboxylic acid is a metabolite of malathion. Malathion is an organophosphate parasympathomimetic which binds irreversibly to cholinesterase. Malathion is an insecticide of relatively low human toxicity; however, a 2010 study has shown that children with higher levels of organophosphate pesticide metabolites in their urine are more likely to have attention deficit hyperactivity disorder. In the former USSR it was known as carbophos, in New Zealand and Australia as maldison and in South Africa as mercaptothion. (Wikipedia) |
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Structure | CCOC(=O)C(CC(O)=O)SP(=S)(OC)OC InChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10) |
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Synonyms | Value | Source |
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Malathion monocarboxylate | Generator |
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Chemical Formula | C8H15O6PS2 |
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Average Molecular Weight | 302.305 |
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Monoisotopic Molecular Weight | 302.004766104 |
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IUPAC Name | 3-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid |
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Traditional Name | 3-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)C(CC(O)=O)SP(=S)(OC)OC |
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InChI Identifier | InChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10) |
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InChI Key | FARGSBYVTRDSKX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Thia fatty acids |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Thia fatty acid
- Dicarboxylic acid or derivatives
- Dithiophosphate o-ester
- Dithiophosphate s-ester
- Organic dithiophosphate
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Organothiophosphorus compound
- Sulfenyl compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Organic oxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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 | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Malathion monocarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-5390000000-9ff17fa6d1f9e705eed5 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Malathion monocarboxylic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0udi-8439000000-6544e3c43666a9e9d496 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Malathion monocarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Malathion monocarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 10V, Positive-QTOF | splash10-0h00-0980000000-c01f175385c5970f1ff8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 20V, Positive-QTOF | splash10-00fr-8390000000-0a4238806b33de860e36 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 40V, Positive-QTOF | splash10-0udi-1900000000-fbb8b7422f05c896e260 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 10V, Negative-QTOF | splash10-0udi-1092000000-3bb0c9be0da584649d78 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 20V, Negative-QTOF | splash10-01r2-4590000000-a27ae2b1b2303130e7f0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 40V, Negative-QTOF | splash10-0592-2950000000-95f1e9dbd4e53cbabdad | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 10V, Positive-QTOF | splash10-0fk9-0903000000-9725c55a6222f0fdc348 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 20V, Positive-QTOF | splash10-00di-0900000000-db3f44b414be838db21a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 40V, Positive-QTOF | splash10-00fr-0900000000-86807745d3ff23b030e5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 10V, Negative-QTOF | splash10-0udi-0409000000-5f10d7fc86808eb2a8cb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 20V, Negative-QTOF | splash10-00di-1900000000-fb8187b912b1ce0a08a8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malathion monocarboxylic acid 40V, Negative-QTOF | splash10-05fr-0900000000-17cfb54bd357ece1f76c | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details |
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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 | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 2297787 |
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KEGG Compound ID | Not Available |
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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 | 3032927 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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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 | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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