Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:16:56 UTC |
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Update Date | 2016-11-09 01:22:26 UTC |
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Accession Number | CHEM041216 |
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Identification |
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Common Name | PC(o-18:0/20:4(8Z,11Z,14Z,17Z)) |
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Class | Small Molecule |
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Description | A phosphatidylcholine O-38:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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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1-O-Octadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine | ChEBI | 1-Octadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine | ChEBI | 1-Octadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-phosphatidylcholine | ChEBI | 1-Octadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine | ChEBI | 1-Octadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine | ChEBI | 1-Stearyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine | ChEBI | PC(O-18:0/20:4(5Z,8Z,11Z,14Z)) | ChEBI | PC(O-18:0/20:4) | ChEBI | 1-Stearyl-2-eicsoate | HMDB | 1-Stearyl-2-eicsoic acid | HMDB | Gpcho(18:0/20:4) | HMDB | Gpcho(18:0/20:4n3) | HMDB | Gpcho(18:0/20:4W3) | HMDB | Gpcho(38:4) | HMDB | Lecithin | HMDB | PC Ae C38:4 | HMDB | PC(18:0/20:4) | HMDB | PC(18:0/20:4n3) | HMDB | PC(18:0/20:4W3) | HMDB | PC(38:4) | HMDB | PC(O-38:4) | HMDB | Phosphatidylcholine(18:0/20:4) | HMDB | Phosphatidylcholine(18:0/20:4n3) | HMDB | Phosphatidylcholine(18:0/20:4W3) | HMDB | Phosphatidylcholine(38:4) | HMDB | 1-Octadecanyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine | HMDB | PC(o-18:0/20:4(8Z,11Z,14Z,17Z)) | Lipid Annotator |
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Chemical Formula | C46H86NO7P |
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Average Molecular Mass | 796.151 g/mol |
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Monoisotopic Mass | 795.614 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-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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Traditional Name | (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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SMILES | CCCCCCCCCCCCCCCCCCOC[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/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t45-/m1/s1 |
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InChI Key | GBNPCIWXLWZJGA-IGBSIYCFSA-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 | - 1-alkyl-2-arachidonoyl-sn-glycero-3-phosphocholine (CHEBI:75245 )
- 1-alkyl,2-acylglycerophosphocholines (LMGP01020102 )
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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 | splash10-000i-9152211400-8370d318fc2953751ef6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gw0-4292002100-2f6cbef42ce9e3607e36 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9085003100-ea7aabc04029a789a066 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6x-0034000900-70f18db23e1ca106d72f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0frf-2093203600-0d4be29b4830823a0cab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ug0-6094200000-b8e2919f82587bc81b4e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000000090-a8777a162743af0cfcd5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000000090-a8777a162743af0cfcd5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0vi0-0006300910-7a5f39eea6d9e38d6589 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000900-6787195d11ad42096df1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000900-6787195d11ad42096df1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-1900141700-9845a38ebea24d73c905 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000000900-396b53711a21a76df333 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0022011900-1656d87f9cc3d7ecb3a7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-5169100000-fb8ae0602aa1569e58d0 | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0013420 |
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FooDB ID | FDB029420 |
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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 | 4947105 |
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ChEBI ID | 75245 |
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PubChem Compound ID | 6443065 |
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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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