Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-11-01 18:42:41 UTC |
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Update Date | 2021-09-14 14:59:16 UTC |
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HMDB ID | HMDB0240736 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dodecanoyl-sn-glycero-3-phosphocholine |
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Description | Dodecanoyl-sn-glycero-3-phosphocholine belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine. Based on a literature review very few articles have been published on Dodecanoyl-sn-glycero-3-phosphocholine. |
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Structure | CCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H42NO7P |
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Average Molecular Weight | 439.53 |
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Monoisotopic Molecular Weight | 439.269889694 |
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IUPAC Name | (2-{[2-(dodecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium |
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Traditional Name | (2-{[2-(dodecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C |
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InChI Identifier | InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3 |
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InChI Key | GLSCDHQUIDQFRP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerophospholipids |
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Sub Class | Glycerophosphocholines |
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Direct Parent | 2-acyl-sn-glycero-3-phosphocholines |
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Alternative Parents | |
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Substituents | - 2-acyl-sn-glycero-3-phosphocholine
- Phosphocholine
- Choline
- Fatty acid ester
- Dialkyl phosphate
- Organic phosphoric acid derivative
- Fatty acyl
- Phosphoric acid ester
- Alkyl phosphate
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Alcohol
- Primary alcohol
- Organic cation
- 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 212.262 | 30932474 | DeepCCS | [M-H]- | 208.243 | 30932474 | DeepCCS | [M-2H]- | 244.785 | 30932474 | DeepCCS | [M+Na]+ | 221.077 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - Dodecanoyl-sn-glycero-3-phosphocholine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 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 - Dodecanoyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF | splash10-0006-0000900000-81133b0a969c10db62d1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF | splash10-001i-1910200000-30aff16f02c4e42dd4e0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF | splash10-00dr-6900000000-490fd211b13f8e16b39a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 10V, Negative-QTOF | splash10-000i-0000900000-f44992f936c85f529fea | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 20V, Negative-QTOF | splash10-000b-0901600000-32353251b45838682dd0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 40V, Negative-QTOF | splash10-002b-6902000000-daaa4510f813d55825ed | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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