| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:23:23 UTC |
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| Updated at | 2020-11-18 16:38:07 UTC |
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| CannabisDB ID | CDB003122 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PE-NMe2(18:1(11Z)/20:1(13Z)) |
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| Description | 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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| [2-(Dimethylamino)ethoxy]({2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy})phosphinate | Generator |
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| Chemical Formula | C45H86NO8P |
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| Average Molecular Weight | 800.16 |
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| Monoisotopic Molecular Weight | 799.6091 |
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| IUPAC Name | [2-(dimethylamino)ethoxy]({2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy})phosphinic acid |
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| Traditional Name | 2-(dimethylamino)ethoxy(2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C(COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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| InChI Identifier | InChI=1S/C45H86NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h15-18,43H,5-14,19-42H2,1-4H3,(H,49,50)/b17-15-,18-16- |
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| InChI Key | FSOAUMWCULGWSE-IQRFGFHNSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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|
Not Available | | 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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| Spectra |
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| EI-MS/GC-MS | Not Available |
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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 |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | Not Available |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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