| Record Information |
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| Version | 1.0 |
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| Creation date | 2019-08-07 19:55:22 UTC |
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| Update date | 2020-04-06 23:39:26 UTC |
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| Primary ID | FDB034846 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB 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). Phosphatidylcholine O-34:2 is possibly neutral. Phosphatidylcholine O-34:2 is a potentially toxic compound. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | 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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| Predicted Properties | |
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| Chemical Formula | C7H17O2PS3 |
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| IUPAC name | O,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate |
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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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| Isomeric SMILES | CCOP(=S)(OCC)SCSCC |
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| Average Molecular Weight | 260.377 |
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| Monoisotopic Molecular Weight | 260.01282837 |
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| Classification |
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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 | Health effect: |
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| Disposition | Route of exposure: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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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| EI-MS | Mass Spectrum (Electron Ionization) | splash10-004i-9200000000-982f1838d1ab58fda966 | 2014-09-20 | View Spectrum | | Predicted GC-MS | Phosphatidylcholine O-34:2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-8690000000-389dad16a59caffc79a8 | Spectrum | | Predicted GC-MS | Phosphatidylcholine O-34:2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Phosphatidylcholine O-34:2, 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 | splash10-0bt9-4930000000-536940f69767dcfa3259 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fr-9410000000-edd61bd6bf01829ee071 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fr-9100000000-9231513319c344a8e4a0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-1890000000-2773b2f8dd4dd604b399 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06si-7950000000-9aac6c50700b539fd079 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00m0-2910000000-996ded89e76694fe1689 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01t9-9560000000-e1ae6dcd5627a1573a5d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00b9-5900000000-a2feb285263c94a0fdd5 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-39d4ad61034257710be6 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0590000000-176c82bfdacfb604a119 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-0910000000-53991a594f0917a1db89 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-2910000000-8f1600d8f0b4bb436a5f | 2021-09-22 | View Spectrum |
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| NMR | |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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 | 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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