Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:49:39 UTC |
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Update Date | 2020-06-04 19:29:11 UTC |
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MCDB ID | BMDB0008045 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | PC(18:0/20:2(11Z,14Z)) |
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Description | PC(18:0/20:2(11Z,14Z)), also known as phosphatidylcholine(38:2) or PC(38:2), 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. Thus, PC(18:0/20:2(11Z,14Z)) is considered to be a glycerophosphocholine lipid molecule. PC(18:0/20:2(11Z,14Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(18:0/20:2(11Z,14Z)) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(18:0/20:2(11Z,14Z)) can be biosynthesized from S-adenosylmethionine and pe-nme2(18:0/20:2(11Z,14Z)); which is catalyzed by the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(18:0/20:2(11Z,14Z)) can be biosynthesized from CDP-choline and DG(18:0/20:2(11Z,14Z)/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. Finally, PC(18:0/20:2(11Z,14Z)) and L-serine can be converted into choline and PS(18:0/20:2(11Z,14Z)) through its interaction with the enzyme phosphatidylserine synthase. In cattle, PC(18:0/20:2(11Z,14Z)) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(18:0/20:2(11Z,14Z)) pathway and phosphatidylethanolamine biosynthesis pe(18:0/20:2(11Z,14Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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Phosphatidylcholine(38:2) | HMDB | PC(38:2) | HMDB | GPCho(18:0/20:2) | HMDB | 1-Stearoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine | HMDB | Lecithin | HMDB | GPCho(38:2) | HMDB | PC(18:0/20:2) | HMDB | 1-Octadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine | HMDB | Phosphatidylcholine(18:0/20:2) | HMDB | PC(18:0/20:2(11Z,14Z)) | Lipid Annotator |
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Chemical Formula | C46H88NO8P |
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Average Molecular Weight | 814.1666 |
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Monoisotopic Molecular Weight | 813.624755309 |
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IUPAC Name | (2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium |
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Traditional Name | lecithin |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,44H,6-13,15,17-19,21,23-43H2,1-5H3/b16-14-,22-20-/t44-/m1/s1 |
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InChI Key | ZQLPLCXRBVPKGP-UHKGRJRRSA-N |
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Chemical Taxonomy |
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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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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-e50822e97cbef7e01825 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-0600000090-5647b4a8214a4de56c01 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1900041210-88e98e400781ee37d2e2 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-e5d047e9a1d289c5a835 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000190-ea14eae15f4f72a2c04e | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0200498220-ac3c03cf2b61c52c1aa0 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-d9171cd732185d16f22a | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-0600000090-af1c9598b969513438e7 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1900041210-e20b704e93b340346f67 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000000090-0bdab7dfa59e6f075a17 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0011000090-46965af42230ca233e85 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a62-0099000090-b475debb02de66416f18 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000090-5f110629f1a9cda0b31f | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000190-4c747410e12e7df76206 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udk-0900369110-54f0da680af9be301358 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000090-b5981b609b2ad663ee41 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0064004290-444e5224195c1dd84086 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-3192200000-71972b6236b3caeeacbd | 2021-09-24 | View Spectrum |
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Concentrations |
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Detected and Quantified | 0.26 +/- 0.01 uM | | | details | Detected and Quantified | 0.34 +/- 0.01 uM | | | details | Detected and Quantified | 0.49 +/- 0.01 uM | | | details | Detected and Quantified | 0.14 +/- 0.01 uM | | | details |
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External Links |
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HMDB ID | HMDB0008045 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 24778847 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
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