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 17:54:08 UTC |
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Update Date | 2022-03-06 23:24:14 UTC |
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HMDB ID | HMDB0240697 |
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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 (isomer 1) (LPC(12:0) i1) † ‡ |
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Description | Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡, also known as 1-dodecanoyl-sn-glycero-3-phosphocholine or 1-dodecanoyllysophosphatidylcholine, belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Thus, dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) I1) † ‡ is considered to be a glycerophosphocholine. Based on a literature review a significant number of articles have been published on Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡. |
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Structure | [H][C@@](O)(COC(=O)CCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1 |
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Synonyms | Value | Source |
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1-Dodecanoyl-sn-glycero-3-phosphocholine | ChEBI | 1-Dodecanoyllysophosphatidylcholine | ChEBI | 1-Lauroyllysophosphatidylcholine | ChEBI | PC(12:0/0:0) | ChEBI |
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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-{[(2R)-3-(dodecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium |
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Traditional Name | (2-{[(2R)-3-(dodecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](O)(COC(=O)CCCCCCCCCCC)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)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1 |
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InChI Key | BWKILASWCLJPBO-LJQANCHMSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 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 | 1-acyl-sn-glycero-3-phosphocholines |
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Alternative Parents | |
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Substituents | - 1-acyl-sn-glycero-3-phosphocholine
- Phosphocholine
- Fatty acid ester
- Dialkyl phosphate
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Alcohol
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic salt
- Amine
- Hydrocarbon derivative
- 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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Not Available | 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 SectionsPredicted 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 (isomer 1) (LPC(12:0) i1) † ‡ 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 (isomer 1) (LPC(12:0) i1) † ‡ 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 (isomer 1) (LPC(12:0) i1) † ‡ 10V, Negative-QTOF | splash10-000i-0100900000-fb73b1d212602c5fd585 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 20V, Negative-QTOF | splash10-0002-1900000000-8eefa15f92a4eb185601 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 40V, Negative-QTOF | splash10-0002-0900000000-c5714e88d896a6298601 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 10V, Positive-QTOF | splash10-0002-0001900000-6980b2c7274edea71c8a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 20V, Positive-QTOF | splash10-000k-0029900000-67a189cb39d7262c3edc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 40V, Positive-QTOF | splash10-0r09-0394000000-ac5451372a29f11f5b06 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 10V, Positive-QTOF | splash10-006x-0000900000-718235d9a983d5f66ddf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 20V, Positive-QTOF | splash10-001l-0900600000-68597cb118f447b568a9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 40V, Positive-QTOF | splash10-0ff0-0910400000-6e56239a7d5feef88140 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 10V, Negative-QTOF | splash10-00di-0000900000-bb94662c858eaa6e151b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 20V, Negative-QTOF | splash10-006t-0900700000-918a855bd55ad7ba9d85 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 40V, Negative-QTOF | splash10-0002-0930300000-dae7430a44c0169cb955 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 10V, Positive-QTOF | splash10-03di-0000900000-d468c93afa9c5f6a1b64 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 20V, Positive-QTOF | splash10-0w29-0000900000-e28aa6cee88a80af6900 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡ 40V, Positive-QTOF | splash10-0ufr-1690900000-0c927ae026c0101a9d84 | 2021-09-24 | 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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