Record Information |
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Version | 1.0 |
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Created at | 2022-05-12 08:22:48 UTC |
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Updated at | 2022-05-12 08:22:48 UTC |
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NP-MRD ID | NP0122306 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | PE-NMe2(22:0/22:1(13Z)) |
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Description | PE-NMe2(22:0/22:1(13Z)) belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. PE-NMe2(22:0/22:1(13Z)) is a very strong basic compound (based on its pKa). Within humans, pe-nme2(22:0/22:1(13Z)) participates in a number of enzymatic reactions. In particular, pe-nme2(22:0/22:1(13Z)) and S-adenosylhomocysteine can be biosynthesized from pe-nme(22:0/22:1(13Z)) and S-adenosylmethionine through its interaction with the enzyme phosphatidylethanolamine N-methyltransferase. In addition, S-adenosylmethionine and pe-nme2(22:0/22:1(13Z)) can be converted into S-adenosylhomocysteine and PC(22:0/22:1(13Z)); which is mediated by the enzyme phosphatidylethanolamine N-methyltransferase. In humans, pe-nme2(22:0/22:1(13Z)) is involved in phosphatidylcholine biosynthesis. |
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Structure | [H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C51H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h20,22,49H,5-19,21,23-48H2,1-4H3,(H,55,56)/b22-20- |
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Synonyms | Value | Source |
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1-behenoyl-2-erucoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine | SMPDB, HMDB | PE-NMe2(22:0/22:1) | SMPDB, HMDB | PE-NMe2(22:0/22:1n9) | SMPDB, HMDB | PE-NMe2(22:0/22:1w9) | SMPDB, HMDB | PE-NMe2(44:1) | SMPDB, HMDB | DMPE(22:0/22:1(13Z)) | SMPDB, HMDB | DMPE(22:0/22:1) | SMPDB, HMDB | DMPE(22:0/22:1n9) | SMPDB, HMDB | DMPE(22:0/22:1w9) | SMPDB, HMDB | DMPE(44:1) | SMPDB, HMDB | dimethylphosphatidylethanolamine | SMPDB, HMDB | N-dimethylphosphatidylethanolamine | SMPDB, HMDB | phosphatidyl-N-dimethylethanolamine | SMPDB, HMDB | phosphatidyl-N,N-dimethylethanolamine | SMPDB, HMDB | PE-NMe2(22:0/22:1(13Z)) | SMPDB | [2-(dimethylamino)Ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propoxy})phosphinate | Generator, HMDB |
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Chemical Formula | C51H100NO8P |
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Average Mass | 886.3340 Da |
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Monoisotopic Mass | 885.71866 Da |
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IUPAC Name | [2-(dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propoxy})phosphinic acid |
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Traditional Name | 2-(dimethylamino)ethoxy(2-[(13Z)-docos-13-enoyloxy]-3-(docosanoyloxy)propoxy)phosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C51H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h20,22,49H,5-19,21,23-48H2,1-4H3,(H,55,56)/b22-20- |
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InChI Key | RDAAGXYYIPNLJK-XDOYNYLZSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. |
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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 | Dimethylphosphatidylethanolamines |
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Alternative Parents | |
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Substituents | - Dimethylphosphatidylethanolamine
- Phosphoethanolamine
- Fatty acid ester
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Organopnictogen compound
- 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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Physical Properties |
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State | Not Available |
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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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