Record Information |
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Version | 1.0 |
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Created at | 2022-05-12 08:22:53 UTC |
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Updated at | 2022-05-12 08:22:53 UTC |
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NP-MRD ID | NP0122309 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | PE-NMe(22:1(13Z)/22:1(13Z)) |
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Description | PE-NMe(22:1(13Z)/22:1(13Z)) belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. PE-NMe(22:1(13Z)/22:1(13Z)) is a very strong basic compound (based on its pKa). Within humans, pe-nme(22:1(13Z)/22:1(13Z)) participates in a number of enzymatic reactions. In particular, S-adenosylhomocysteine and pe-nme(22:1(13Z)/22:1(13Z)) can be biosynthesized from S-adenosylmethionine and PE(22:1(13Z)/22:1(13Z)); which is catalyzed by the enzyme phosphatidylethanolamine N-methyltransferase. In addition, pe-nme(22:1(13Z)/22:1(13Z)) and S-adenosylmethionine can be converted into pe-nme2(22:1(13Z)/22:1(13Z)) and S-adenosylhomocysteine through its interaction with the enzyme phosphatidylethanolamine N-methyltransferase. In humans, pe-nme(22:1(13Z)/22:1(13Z)) is involved in phosphatidylcholine biosynthesis. |
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Structure | [H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C50H96NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,48,51H,4-17,22-47H2,1-3H3,(H,54,55)/b20-18-,21-19- |
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Synonyms | Value | Source |
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1-erucoyl-2-erucoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl | SMPDB, HMDB | PE-NMe(22:1/22:1) | SMPDB, HMDB | PE-NMe(22:1n9/22:1n9) | SMPDB, HMDB | PE-NMe(22:1w9/22:1w9) | SMPDB, HMDB | PE-NMe(44:2) | SMPDB, HMDB | MMPE(22:1(13Z)/22:1(13Z)) | SMPDB, HMDB | MMPE(22:1/22:1) | SMPDB, HMDB | MMPE(22:1n9/22:1n9) | SMPDB, HMDB | MMPE(22:1w9/22:1w9) | SMPDB, HMDB | MMPE(44:2) | SMPDB, HMDB | monomethylphosphatidylethanolamine | SMPDB, HMDB | N-monomethylphosphatidylethanolamine | SMPDB, HMDB | phosphatidyl-N-methylethanolamine | SMPDB, HMDB | PE-NMe(22:1(13Z)/22:1(13Z)) | SMPDB | {2,3-bis[(13Z)-docos-13-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinate | Generator, HMDB |
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Chemical Formula | C50H96NO8P |
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Average Mass | 870.2910 Da |
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Monoisotopic Mass | 869.68736 Da |
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IUPAC Name | {2,3-bis[(13Z)-docos-13-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid |
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Traditional Name | 2,3-bis[(13Z)-docos-13-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C50H96NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,48,51H,4-17,22-47H2,1-3H3,(H,54,55)/b20-18-,21-19- |
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InChI Key | JHTOQAISJKAPCF-AUYXYSRISA-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 monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine 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 | Monomethylphosphatidylethanolamines |
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Alternative Parents | |
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Substituents | - Monomethylphosphatidylethanolamine
- 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
- Secondary amine
- Secondary aliphatic amine
- 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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