Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 18:52:20 UTC |
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Update date | 2019-11-26 03:21:39 UTC |
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Primary ID | FDB030237 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-18:3-2-18:2-phosphatidylcholine |
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Description | 1-18:3-2-18:2-phosphatidylcholine is also known as phosphatidylcholine (1-18:3-2-18:2) or 18:3-18:2-pc. 1-18:3-2-18:2-phosphatidylcholine is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 1-18:3-2-18:2-phosphatidylcholine can be found in a number of food items such as black raspberry, yardlong bean, swiss chard, and sunburst squash (pattypan squash), which makes 1-18:3-2-18:2-phosphatidylcholine a potential biomarker for the consumption of these food products. 1-18:3-2-18:2-phosphatidylcholine can be found primarily in blood and saliva, as well as throughout all human tissues. In humans, 1-18:3-2-18:2-phosphatidylcholine is involved in few metabolic pathways, which include alpha linolenic acid and linoleic acid metabolism, phosphatidylcholine biosynthesis PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)), and phosphatidylethanolamine biosynthesis PE(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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1-a-linolenoyl-2-linoleoyl-sn-glycero-3-phosphocholine | Lipid Annotator, HMDB | GPCho(18:3/18:2) | Lipid Annotator, HMDB | GPCho(36:5) | Lipid Annotator, HMDB | PC(18:3/18:2) | Lipid Annotator, HMDB | Phosphatidylcholine(36:5) | Lipid Annotator, HMDB | Lecithin | Lipid Annotator, HMDB | PC(36:5) | Lipid Annotator, HMDB | Phosphatidylcholine(18:3/18:2) | Lipid Annotator, HMDB | 1-(9Z,12Z,15Z-octadeatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine | Lipid Annotator, HMDB | PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)) | Lipid Annotator |
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Predicted Properties | |
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Chemical Formula | C44H78NO8P |
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IUPAC name | trimethyl(2-{[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium |
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InChI Identifier | InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 |
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InChI Key | QFDYIDGUKXRPKH-VSLGLSMXSA-N |
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Isomeric SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C |
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Average Molecular Weight | 780.0658 |
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Monoisotopic Molecular Weight | 779.546504989 |
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Classification |
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Description | Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. |
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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 | Phosphatidylcholines |
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Alternative Parents | |
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Substituents | - Diacylglycero-3-phosphocholine
- Phosphocholine
- Fatty acid ester
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Organic salt
- 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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Physiological effect | Organoleptic effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 | Not Available |
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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 | splash10-0gx9-9061061400-0eccc65da0f1eb81d419 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-5293041100-556cd2052dc601ba2406 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9066040100-91f2a6491a7bfc420094 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090002800-fef2269c143529d4c0a2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1090104200-5a0d44619d5562f8e125 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3090100000-4a1f2acb05a69649bfe8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000090-d1fecbe733b4fab2e6fb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0030000090-d2e447c62bdff081e2d8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-0090000040-a30e930ed397dcfebca4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000000900-6ac0ce44c5d362b404ab | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0071030900-c264d4e92b83ab02a6f3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3190300000-aba59906d7f85ced85a6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000090-be732a4aa7f691f68131 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000190-37d5d9b145362a874a18 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-0900369110-afe8bff0cd7fe8179ea6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000000900-11abb7219d74a5a60a04 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0600000900-8b887b2cddb30aa5f84a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ff0-1900050300-d7be45ffcd3d54601b68 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000900-82395bc23558c5e73383 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000900-d73ebce581a3424e67e3 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zi1-0200498400-fb911a077623a696d58f | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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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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