| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 19:03:43 UTC |
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| Updated at | 2020-11-18 16:36:55 UTC |
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| CannabisDB ID | CDB001972 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | TG(18:2(9Z,12Z)/22:1(13Z)/18:0) |
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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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| 1-linoleoyl-2-erucoyl-3-stearoyl-glycerol | SMPDB | | TG(18:2/22:1/18:0) | SMPDB | | TG(18:2n6/22:1n9/18:0) | SMPDB | | TG(18:2w6/22:1w9/18:0) | SMPDB | | TG(58:3) | SMPDB | | Tag(18:2(9Z,12Z)/22:1(13Z)/18:0) | SMPDB | | Tag(18:2/22:1/18:0) | SMPDB | | Tag(18:2n6/22:1n9/18:0) | SMPDB | | Tag(18:2w6/22:1w9/18:0) | SMPDB | | Tag(58:3) | SMPDB | | Triacylglycerol(18:2(9Z,12Z)/22:1(13Z)/18:0) | SMPDB | | Triacylglycerol(18:2/22:1/18:0) | SMPDB | | Triacylglycerol(18:2n6/22:1n9/18:0) | SMPDB | | Triacylglycerol(18:2w6/22:1w9/18:0) | SMPDB | | Triacylglycerol(58:3) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(18:2(9Z,12Z)/22:1(13Z)/18:0) | SMPDB | | (2R)-1-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (13Z)-docos-13-enoic acid | Generator |
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| Chemical Formula | C61H112O6 |
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| Average Molecular Weight | 941.56 |
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| Monoisotopic Molecular Weight | 940.8459 |
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| IUPAC Name | (2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate |
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| Traditional Name | (2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
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| InChI Identifier | InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h17,20,25-26,28,32,58H,4-16,18-19,21-24,27,29-31,33-57H2,1-3H3/b20-17-,28-25-,32-26-/t58-/m0/s1 |
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| InChI Key | BCDRZMKISYSJPP-BGVHIAKGSA-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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