Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:17:51 UTC |
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Update Date | 2016-11-09 01:22:26 UTC |
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Accession Number | CHEM041256 |
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Identification |
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Common Name | PC(o-24:0/20:4(8Z,11Z,14Z,17Z)) |
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Class | Small Molecule |
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Description | PC(O-24:0/20:4(8Z,11Z,14Z,17Z)), also known as phosphatidylcholine(24:0/20:4) or 1-lignoceryl-2-eicsoate, belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. PC(O-24:0/20:4(8Z,11Z,14Z,17Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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PC(o-24:0/20:4(8Z,11Z,14Z,17Z)) | Lipid Annotator | PC(24:0/20:4) | Lipid Annotator, HMDB | 1-Lignoceryl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine | Lipid Annotator, HMDB | GPCho(24:0/20:4) | Lipid Annotator, HMDB | Phosphatidylcholine(44:4) | Lipid Annotator, HMDB | Lecithin | Lipid Annotator, HMDB | GPCho(44:4) | Lipid Annotator, HMDB | PC(44:4) | Lipid Annotator, HMDB | 1-Tetracosanyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine | Lipid Annotator, HMDB | Phosphatidylcholine(24:0/20:4) | Lipid Annotator, HMDB | 1-Lignoceryl-2-eicsoate | HMDB | 1-Lignoceryl-2-eicsoic acid | HMDB | gpcho(24:0/20:4n3) | HMDB | gpcho(24:0/20:4W3) | HMDB | PC Ae C44:4 | HMDB | PC(24:0/20:4n3) | HMDB | PC(24:0/20:4W3) | HMDB | PC(O-44:4) | HMDB | Phosphatidylcholine(24:0/20:4n3) | HMDB | Phosphatidylcholine(24:0/20:4W3) | HMDB |
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Chemical Formula | C52H98NO7P |
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Average Molecular Mass | 880.311 g/mol |
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Monoisotopic Mass | 879.708 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(tetracosyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium |
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Traditional Name | (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(tetracosyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,31,33,37,39,51H,6-14,16,18-20,22,24-30,32,34-36,38,40-50H2,1-5H3/b17-15-,23-21-,33-31-,39-37-/t51-/m1/s1 |
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InChI Key | AQJDGYZOTXPNFY-ZFRXABNDSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. |
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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-alkyl,2-acylglycero-3-phosphocholines |
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Alternative Parents | |
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Substituents | - 1-alkyl,2-acylglycero-3-phosphocholine
- Phosphocholine
- Fatty acid ester
- Dialkyl phosphate
- Glycerol ether
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Fatty acyl
- Alkyl phosphate
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000000090-03f6106a76b0f10572b3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000000090-03f6106a76b0f10572b3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1900061070-2b6abb4d972f9b4eabad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000000090-28c0ee1b28fef89e8588 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0022001090-bed867c6f267d7ce08bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-5039200000-88389f605ec5053ba26b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000009-f52b9a9681edddda0ddf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000000009-f52b9a9681edddda0ddf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0007120191-22c9ccf18bee64c8ab4e | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0013460 |
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FooDB ID | FDB029460 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 35032642 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 53481775 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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