Record Information |
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Version | 1.0 |
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Created at | 2020-03-30 18:39:46 UTC |
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Updated at | 2020-11-18 16:36:33 UTC |
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CannabisDB ID | CDB001627 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | TG(18:1(9Z)/18:2(9Z,12Z)/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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1-oleoyl-2-linoleoyl-3-paullinoyl-glycerol | SMPDB | TG(18:1/18:2/20:1) | SMPDB | TG(18:1n9/18:2n6/20:1n7) | SMPDB | TG(18:1w9/18:2w6/20:1w7) | SMPDB | TG(56:4) | SMPDB | Tag(18:1(9Z)/18:2(9Z,12Z)/20:1(13Z)) | SMPDB | Tag(18:1/18:2/20:1) | SMPDB | Tag(18:1n9/18:2n6/20:1n7) | SMPDB | Tag(18:1w9/18:2w6/20:1w7) | SMPDB | Tag(56:4) | SMPDB | Triacylglycerol(18:1(9Z)/18:2(9Z,12Z)/20:1(13Z)) | SMPDB | Triacylglycerol(18:1/18:2/20:1) | SMPDB | Triacylglycerol(18:1n9/18:2n6/20:1n7) | SMPDB | Triacylglycerol(18:1w9/18:2w6/20:1w7) | SMPDB | Triacylglycerol(56:4) | SMPDB | Triacylglycerol | SMPDB | Triglyceride | SMPDB | TG(18:1(9Z)/18:2(9Z,12Z)/20:1(13Z)) | SMPDB | (2R)-3-[(9Z)-Octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z)-icos-13-enoic acid | Generator |
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Chemical Formula | C59H106O6 |
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Average Molecular Weight | 911.49 |
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Monoisotopic Molecular Weight | 910.7989 |
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IUPAC Name | (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z)-icos-13-enoate |
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Traditional Name | (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z)-icos-13-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h18-19,21-22,26-27,30-31,56H,4-17,20,23-25,28-29,32-55H2,1-3H3/b21-18-,22-19-,30-26-,31-27-/t56-/m0/s1 |
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InChI Key | DGEWBSCWAXUAQG-MTGBIKSRSA-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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