Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 17:17:46 UTC |
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Update Date | 2021-09-26 23:12:37 UTC |
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HMDB ID | HMDB0256730 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Prallethrin |
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Description | Prallethrin, also known as ETOC, belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group. Based on a literature review a significant number of articles have been published on Prallethrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prallethrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prallethrin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 |
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Synonyms | Value | Source |
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D,D-T80-Prallethrin | ChEBI | 2-Methyl-4-oxo-3-(2-propynyl)cyclopent-2-enyl chrysanthemate | HMDB | ETOC | HMDB |
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Chemical Formula | C19H24O3 |
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Average Molecular Weight | 300.398 |
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Monoisotopic Molecular Weight | 300.172544633 |
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IUPAC Name | 2-methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate |
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Traditional Name | ETOC |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C |
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InChI Identifier | InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 |
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InChI Key | SMKRKQBMYOFFMU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group. |
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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 acid esters |
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Direct Parent | Pyrethroids |
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Alternative Parents | |
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Substituents | - Pyrethroid skeleton
- Monocyclic monoterpenoid
- Monoterpenoid
- Cyclopropanecarboxylic acid or derivatives
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Acetylide
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Prallethrin,1TMS,isomer #1 | C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C | 2172.0 | Semi standard non polar | 33892256 | Prallethrin,1TMS,isomer #1 | C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C | 2105.5 | Standard non polar | 33892256 | Prallethrin,1TMS,isomer #1 | C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C | 2474.1 | Standard polar | 33892256 | Prallethrin,1TBDMS,isomer #1 | C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2383.9 | Semi standard non polar | 33892256 | Prallethrin,1TBDMS,isomer #1 | C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2274.6 | Standard non polar | 33892256 | Prallethrin,1TBDMS,isomer #1 | C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2574.2 | Standard polar | 33892256 |
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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 - Prallethrin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prallethrin 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 - Prallethrin 10V, Positive-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prallethrin 20V, Positive-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prallethrin 40V, Positive-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prallethrin 10V, Negative-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prallethrin 20V, Negative-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prallethrin 40V, Negative-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | 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 | 8015024 |
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KEGG Compound ID | C18510 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Prallethrin |
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METLIN ID | Not Available |
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PubChem Compound | 9839306 |
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PDB ID | Not Available |
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ChEBI ID | 39391 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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