| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:33:00 UTC |
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| Updated at | 2020-11-18 16:38:15 UTC |
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| CannabisDB ID | CDB003266 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PS(20:1(13Z)/22:0) |
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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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| (2S)-2-Amino-3-({[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoate | Generator |
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| Chemical Formula | C48H92NO10P |
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| Average Molecular Weight | 874.24 |
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| Monoisotopic Molecular Weight | 873.6459 |
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| IUPAC Name | (2S)-2-amino-3-({[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid |
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| Traditional Name | (2S)-2-amino-3-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)C(O)=O |
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| InChI Identifier | InChI=1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16,44-45H,3-13,15,17-43,49H2,1-2H3,(H,52,53)(H,54,55)/b16-14-/t44-,45+/m1/s1 |
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| InChI Key | UGVMKVDKCVYRMY-PJDDQSDTSA-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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