Record Information |
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Version | 1.0 |
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Created at | 2022-05-12 08:17:49 UTC |
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Updated at | 2022-05-12 08:17:49 UTC |
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NP-MRD ID | NP0122111 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | PE-NMe(18:1(9Z)/22:0) |
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Description | PE-NMe(18:1(9Z)/22:0) 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(18:1(9Z)/22:0) Is a very strong basic compound (based on its pKa). Within humans, pe-nme(18:1(9Z)/22:0) Participates in a number of enzymatic reactions. In particular, S-adenosylhomocysteine and pe-nme(18:1(9Z)/22:0) Can be biosynthesized from S-adenosylmethionine and PE(18:1(9Z)/22:0) Through the action of the enzyme phosphatidylethanolamine N-methyltransferase. In addition, pe-nme(18:1(9Z)/22:0) And S-adenosylmethionine can be converted into pe-nme2(18:1(9Z)/22:0) And S-adenosylhomocysteine; which is catalyzed by the enzyme phosphatidylethanolamine N-methyltransferase. In humans, pe-nme(18:1(9Z)/22:0) Is involved in phosphatidylcholine biosynthesis. |
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Structure | [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h19,24,44,47H,4-18,20-23,25-43H2,1-3H3,(H,50,51)/b24-19- |
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Synonyms | Value | Source |
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1-oleoyl-2-behenoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl | SMPDB, HMDB | PE-NMe(18:1/22:0) | SMPDB, HMDB | PE-NMe(18:1n9/22:0) | SMPDB, HMDB | PE-NMe(18:1w9/22:0) | SMPDB, HMDB | PE-NMe(40:1) | SMPDB, HMDB | MMPE(18:1(9Z)/22:0) | SMPDB, HMDB | MMPE(18:1/22:0) | SMPDB, HMDB | MMPE(18:1n9/22:0) | SMPDB, HMDB | MMPE(18:1w9/22:0) | SMPDB, HMDB | MMPE(40:1) | SMPDB, HMDB | monomethylphosphatidylethanolamine | SMPDB, HMDB | N-monomethylphosphatidylethanolamine | SMPDB, HMDB | phosphatidyl-N-methylethanolamine | SMPDB, HMDB | PE-NMe(18:1(9Z)/22:0) | SMPDB | [2-(Docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinate | Generator, HMDB |
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Chemical Formula | C46H90NO8P |
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Average Mass | 816.1990 Da |
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Monoisotopic Mass | 815.64041 Da |
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IUPAC Name | [2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid |
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Traditional Name | 2-(docosanoyloxy)-3-[(9Z)-octadec-9-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)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h19,24,44,47H,4-18,20-23,25-43H2,1-3H3,(H,50,51)/b24-19- |
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InChI Key | OZXFMPIGICEUMK-CLCOLTQESA-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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