| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 21:49:43 UTC |
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| Updated at | 2020-11-18 16:38:33 UTC |
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| CannabisDB ID | CDB004332 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PG(18:1(11Z)/20:0) |
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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 | Not Available |
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| Chemical Formula | C44H85O10P |
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| Average Molecular Weight | 805.13 |
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| Monoisotopic Molecular Weight | 804.588 |
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| IUPAC Name | [(2S)-2,3-dihydroxypropoxy][(2R)-2-(icosanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid |
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| Traditional Name | (2S)-2,3-dihydroxypropoxy((2R)-2-(icosanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C44H85O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,41-42,45-46H,3-13,15,17-40H2,1-2H3,(H,49,50)/b16-14-/t41-,42+/m0/s1 |
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| InChI Key | VMPIRCWCQIGAFP-HKROHRCGSA-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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | PG(18:1(11Z)/20:0), TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03f0-0099550000-2df3a7f10262afdd0df5 | 2016-09-19 | View Spectrum | | 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 |
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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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