| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-03-30 20:33:36 UTC |
|---|
| Updated at | 2020-11-18 16:38:16 UTC |
|---|
| CannabisDB ID | CDB003275 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | PE-NMe2(20:1(13Z)/22:1(13Z)) |
|---|
| Description | This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| [2-(Dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-[(13Z)-icos-13-enoyloxy]propoxy})phosphinate | Generator |
|
|---|
| Chemical Formula | C49H94NO8P |
|---|
| Average Molecular Weight | 856.26 |
|---|
| Monoisotopic Molecular Weight | 855.6717 |
|---|
| IUPAC Name | [2-(dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-[(13Z)-icos-13-enoyloxy]propoxy})phosphinic acid |
|---|
| Traditional Name | 2-(dimethylamino)ethoxy(2-[(13Z)-docos-13-enoyloxy]-3-[(13Z)-icos-13-enoyloxy]propoxy)phosphinic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
|---|
| InChI Identifier | InChI=1S/C49H94NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h16,18-19,21,47H,5-15,17,20,22-46H2,1-4H3,(H,53,54)/b18-16-,21-19- |
|---|
| InChI Key | GKYNCZQOMLDYGT-HSHHTGOPSA-N |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
| Spectra |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| NMR | Not Available |
|---|
| Pathways |
|---|
| Pathways | Not Available |
|---|
| Protein Targets |
|---|
| Enzymes | Not Available |
|---|
| Transporters | Not Available |
|---|
| Metal Bindings | Not Available |
|---|
| Receptors | Not Available |
|---|
| Transcriptional Factors | Not Available |
|---|
| Concentrations Data |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | Not Available |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
