Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 04:29:11 UTC |
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Update Date | 2019-07-23 07:18:51 UTC |
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HMDB ID | HMDB0062577 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phosphatidylcholine O-34:2 |
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Description | Phosphatidylcholine O-34:2, also known as thimet or PHoric acid, belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Most of the research on reproductive effects has been conducted on farmers working with pesticides and insecticdes in rural areas. Phosphatidylcholine O-34:2 is possibly neutral. Phosphatidylcholine O-34:2 is a potentially toxic compound. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. |
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Structure | InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 |
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Synonyms | Value | Source |
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O,O-Diethyl S-(ethylthio)methyl phosphorodithioate | ChEBI | O,O-Diethyl S-[(ethylsulfanyl)methyl] dithiophosphate | ChEBI | O,O-Diethyl S-ethylmercaptomethyl dithiophosphate | ChEBI | Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester | ChEBI | Thimet | ChEBI | O,O-Diethyl S-(ethylthio)methyl phosphorodithioic acid | Generator | O,O-Diethyl S-[(ethylsulfanyl)methyl] dithiophosphoric acid | Generator | O,O-Diethyl S-[(ethylsulphanyl)methyl] dithiophosphate | Generator | O,O-Diethyl S-[(ethylsulphanyl)methyl] dithiophosphoric acid | Generator | O,O-Diethyl S-ethylmercaptomethyl dithiophosphoric acid | Generator | Phosphorodithioate, O,O-diethyl S-((ethylthio)methyl) ester | Generator | PHoric acid | HMDB | PHate | HMDB | PHic acid | HMDB | Thimet 10g | HMDB | Thimet 10-g | HMDB | Thimet 10 g | HMDB |
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Chemical Formula | C7H17O2PS3 |
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Average Molecular Weight | 260.377 |
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Monoisotopic Molecular Weight | 260.01282837 |
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IUPAC Name | O,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate |
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Traditional Name | rampart |
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CAS Registry Number | 298-02-2 |
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SMILES | CCOP(=S)(OCC)SCSCC |
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InChI Identifier | InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 |
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InChI Key | BULVZWIRKLYCBC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic dithiophosphoric acids and derivatives |
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Sub Class | Dithiophosphate O-esters |
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Direct Parent | Dithiophosphate O-esters |
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Alternative Parents | |
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Substituents | - Dithiophosphate o-ester
- Dithiophosphate s-ester
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organothiophosphorus compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen 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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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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 | 0.037 g/l | ALOGPS | LogP | 3.71 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - Phosphatidylcholine O-34:2 GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-8690000000-389dad16a59caffc79a8 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phosphatidylcholine O-34:2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phosphatidylcholine O-34:2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-004i-9200000000-982f1838d1ab58fda966 | 2014-09-20 | Not Available | 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 - Phosphatidylcholine O-34:2 10V, Positive-QTOF | splash10-0bt9-4930000000-536940f69767dcfa3259 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Positive-QTOF | splash10-03fr-9410000000-edd61bd6bf01829ee071 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Positive-QTOF | splash10-03fr-9100000000-9231513319c344a8e4a0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 10V, Negative-QTOF | splash10-001i-1890000000-2773b2f8dd4dd604b399 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Negative-QTOF | splash10-06si-7950000000-9aac6c50700b539fd079 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Negative-QTOF | splash10-00m0-2910000000-996ded89e76694fe1689 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 10V, Positive-QTOF | splash10-01t9-9560000000-e1ae6dcd5627a1573a5d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Positive-QTOF | splash10-00b9-5900000000-a2feb285263c94a0fdd5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Positive-QTOF | splash10-0002-9000000000-39d4ad61034257710be6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 10V, Negative-QTOF | splash10-0a4i-0590000000-176c82bfdacfb604a119 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Negative-QTOF | splash10-0zfr-0910000000-53991a594f0917a1db89 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Negative-QTOF | splash10-00di-2910000000-8f1600d8f0b4bb436a5f | 2021-09-22 | Wishart Lab | View Spectrum |
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