Record Information |
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Version | 1.0 |
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Creation Date | 2016-10-03 17:39:11 UTC |
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Update Date | 2020-05-21 16:26:40 UTC |
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BMDB ID | BMDB0009271 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | PE(20:1(11Z)/22:1(13Z)) |
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Description | PE(20:1(11Z)/22:1(13Z)), also known as GPEtn(20:1/22:1) or PE(42:2), 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. PE(20:1(11Z)/22:1(13Z)) is possibly soluble (in water) and a very strong basic compound (based on its pKa). PE(20:1(11Z)/22:1(13Z)) participates in a number of enzymatic reactions, within cattle. In particular, PE(20:1(11Z)/22:1(13Z)) can be biosynthesized from PS(20:1(11Z)/22:1(13Z)) through its interaction with the enzyme phosphatidylserine decarboxylase. Furthermore, Cytidine monophosphate and PE(20:1(11Z)/22:1(13Z)) can be biosynthesized from CDP-ethanolamine and DG(20:1(11Z)/22:1(13Z)/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. Furthermore, Cytidine monophosphate and PE(20:1(11Z)/22:1(13Z)) can be biosynthesized from CDP-ethanolamine and DG(20:1(11Z)/22:1(13Z)/0:0); which is mediated by the enzyme choline/ethanolaminephosphotransferase. Finally, PE(20:1(11Z)/22:1(13Z)) can be biosynthesized from PS(20:1(11Z)/22:1(13Z)) through the action of the enzyme phosphatidylserine decarboxylase. In cattle, PE(20:1(11Z)/22:1(13Z)) is involved in a couple of metabolic pathways, which include phosphatidylethanolamine biosynthesis pe(20:1(11Z)/22:1(13Z)) pathway and phosphatidylcholine biosynthesis PC(20:1(11Z)/22:1(13Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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GPEtn(20:1/22:1) | HMDB | Phophatidylethanolamine(42:2) | HMDB | PE(42:2) | HMDB | Phophatidylethanolamine(20:1/22:1) | HMDB | GPEtn(42:2) | HMDB | PE(20:1/22:1) | HMDB | 1-(11-Eicosenoyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine | HMDB | 1-Eicosenoyl-2-erucoyl-sn-glycero-3-phosphoethanolamine | HMDB | PE(20:1(11Z)/22:1(13Z)) | Lipid Annotator |
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Chemical Formula | C47H90NO8P |
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Average Molecular Weight | 828.1932 |
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Monoisotopic Molecular Weight | 827.640405373 |
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IUPAC Name | (2-aminoethoxy)[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propoxy]phosphinic acid |
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Traditional Name | 2-aminoethoxy(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propoxyphosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-44,48H2,1-2H3,(H,51,52)/b19-17-,20-18-/t45-/m1/s1 |
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InChI Key | KAISOVOBKYEPAC-BVVJDWBDSA-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 | Not Available |
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Ontology |
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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Cell membrane
- Intracellular membrane
- Membrane
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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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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0003000090-18a525a1373c798ffe9e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0003000090-18a525a1373c798ffe9e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a79-0109020030-53b6e1c94719868e5358 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000001090-1a9047c86555fc0b5fc4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-0003149070-5908464676d1f947d206 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0003149030-74a17d97f9113ff3cce1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000190-6ed04c8941cb8705be56 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zfr-0000000190-695ca75c0c01eb55188f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0100200190-463f95014fa98fb8c534 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0003000090-593d77ffa5c6015c7b88 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0003000090-593d77ffa5c6015c7b88 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a79-0109020030-720b2e0e78243bc264c3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000001090-ce196a49ff8ee7354c29 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-0003149070-022af9496898742882a9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0003149030-25c0c44da0f5b0a72809 | View in MoNA |
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