Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 12:41:36 UTC |
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Update Date | 2016-11-09 01:21:50 UTC |
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Accession Number | CHEM038252 |
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Identification |
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Common Name | PE(16:0/20:0) |
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Class | Small Molecule |
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Description | PE(16:0/20:0), also known as PE(36:0), belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Thus, PE(16:0/20:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(16:0/20:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(16:0/20:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(16:0/20:0) can be biosynthesized from CDP-ethanolamine and DG(16:0/20:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(16:0/20:0) can be biosynthesized from PS(16:0/20:0); which is catalyzed by the enzyme phosphatidylserine decarboxylase. Furthermore, PE(16:0/20:0) can be biosynthesized from PS(16:0/20:0); which is mediated by the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(16:0/20:0) can be biosynthesized from CDP-ethanolamine and DG(16:0/20:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(16:0/20:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(16:0/20:0) pathway and phosphatidylethanolamine biosynthesis pe(16:0/20:0) pathway. |
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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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(2-Aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinic acid | ChEBI | 1-Hexadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine | ChEBI | 1-Palmitoyl-2-arachidoyl-sn-glycero-3-phosphoethanolamine | ChEBI | PE(36:0) | ChEBI | Phosphatidylethanolamine(16:0/20:0) | ChEBI | Phosphatidylethanolamine(36:0) | ChEBI | (2-Aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinate | Generator | Phophatidylethanolamine(36:0) | HMDB | 1-Palmitoyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine | HMDB | Phophatidylethanolamine(16:0/20:0) | HMDB | GPEtn(36:0) | HMDB | GPEtn(16:0/20:0) | HMDB | PE(16:0/20:0) | Lipid Annotator |
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Chemical Formula | C41H82NO8P |
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Average Molecular Mass | 748.065 g/mol |
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Monoisotopic Mass | 747.578 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinic acid |
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Traditional Name | 2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy)phosphinic acid |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 |
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InChI Key | ZFCOGJGXPSVFIM-LDLOPFEMSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. |
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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 | Glycerophosphoethanolamines |
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Direct Parent | Phosphatidylethanolamines |
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Alternative Parents | |
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Substituents | - Diacylglycero-3-phosphoethanolamine
- Phosphoethanolamine
- Fatty acid ester
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Primary aliphatic amine
- Organic nitrogen compound
- Primary amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0011000900-9c2dfc58e07043346b91 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0011000900-9c2dfc58e07043346b91 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bta-0399410600-3e20efb1a79fd27e7ecb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000001900-4a7b6d9013d36f909f90 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4j-0003419700-cea891efa4464a3273fb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0003419300-7540ae55bc0161c16f68 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000001900-50a418c4f44c815f6289 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fr-0000001900-34619ad7f9118f8f3038 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0100201900-e301490f80913b96997a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000001900-bbbbfd5d071fd445575f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4j-0003419700-15c31fc9a5d375ff82d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0003419300-e201d537cb760e8f8142 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0011000900-bdc842ad36789130e638 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0011000900-bdc842ad36789130e638 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bta-0399410600-08bc4f59acac111161dc | 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 | HMDB0008932 |
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FooDB ID | FDB026122 |
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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 | Not Available |
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ChEBI ID | 134078 |
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PubChem Compound ID | 9546969 |
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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 | Not Available |
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