| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:34:23 UTC |
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| Updated at | 2020-11-18 16:38:16 UTC |
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| CannabisDB ID | CDB003287 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound 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)) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(22:1(13Z)/22:1(13Z)), in particular, consists of two 13Z-docosenoyl chain at positions C-1 and C2. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1-Erucoyl-2-erucoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl | HMDB | | PE-nme(22:1/22:1) | HMDB | | PE-nme(22:1n9/22:1n9) | HMDB | | PE-nme(22:1W9/22:1W9) | HMDB | | PE-nme(44:2) | HMDB | | MMPE(22:1(13Z)/22:1(13Z)) | HMDB | | MMPE(22:1/22:1) | HMDB | | MMPE(22:1n9/22:1n9) | HMDB | | MMPE(22:1W9/22:1W9) | HMDB | | MMPE(44:2) | HMDB | | Monomethylphosphatidylethanolamine | HMDB | | N-Monomethylphosphatidylethanolamine | HMDB | | Phosphatidyl-N-methylethanolamine | HMDB | | {2,3-bis[(13Z)-docos-13-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinate | HMDB | | PE-NMe(22:1(13Z)/22:1(13Z)) | SMPDB |
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| Chemical Formula | C50H96NO8P |
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| Average Molecular Weight | 870.29 |
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| Monoisotopic Molecular Weight | 869.6874 |
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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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| 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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| Ontology |
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Not Available | | 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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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-1300000090-ffab0666620e5fc89e2e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0v10-5907070140-127123a60b5c225583f6 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-9703000000-4ca4abaa17e8334b8899 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-4300001490-b4229f833caf480d04f8 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9200003650-d1545b03985f2292f1d3 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5901000000-7d1028c5a3461697384b | 2021-09-24 | View Spectrum |
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