| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 18:52:52 UTC |
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| Updated at | 2020-11-18 16:36:48 UTC |
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| CannabisDB ID | CDB001816 |
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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(11Z)/20:1(13Z)/18:1(9Z)) |
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| Description | TG(18:1(11Z)/20:1(13Z)/18:1(9Z)) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:1(11Z)/20:1(13Z)/18:1(9Z)) is made up of one 11Z-octadecenoyl(R1), one 13Z-eicosenoyl(R2), and one 9Z-octadecenoyl(R3). 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-vaccenoyl-2-paullinoyl-3-oleoyl-glycerol | SMPDB | | TG(18:1/20:1/18:1) | SMPDB | | TG(18:1n7/20:1n7/18:1n9) | SMPDB | | TG(18:1w7/20:1w7/18:1w9) | SMPDB | | TG(56:3) | SMPDB | | Tag(18:1(11Z)/20:1(13Z)/18:1(9Z)) | SMPDB | | Tag(18:1/20:1/18:1) | SMPDB | | Tag(18:1n7/20:1n7/18:1n9) | SMPDB | | Tag(18:1w7/20:1w7/18:1w9) | SMPDB | | Tag(56:3) | SMPDB | | Triacylglycerol(18:1(11Z)/20:1(13Z)/18:1(9Z)) | SMPDB | | Triacylglycerol(18:1/20:1/18:1) | SMPDB | | Triacylglycerol(18:1n7/20:1n7/18:1n9) | SMPDB | | Triacylglycerol(18:1w7/20:1w7/18:1w9) | SMPDB | | Triacylglycerol(56:3) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(18:1(11Z)/20:1(13Z)/18:1(9Z)) | SMPDB | | (2S)-1-[(11Z)-Octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (13Z)-icos-13-enoic acid | Generator |
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| Chemical Formula | C59H108O6 |
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| Average Molecular Weight | 913.51 |
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| Monoisotopic Molecular Weight | 912.8146 |
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| IUPAC Name | (2S)-1-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (13Z)-icos-13-enoate |
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| Traditional Name | (2S)-1-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (13Z)-icos-13-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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| InChI Identifier | InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h19-20,22-23,27,31,56H,4-18,21,24-26,28-30,32-55H2,1-3H3/b22-19-,23-20-,31-27-/t56-/m0/s1 |
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| InChI Key | ZKOOCNFVJKAGNG-AANIBRHPSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerolipids |
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| Sub Class | Triradylcglycerols |
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| Direct Parent | Triacylglycerols |
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| Alternative Parents | |
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| Substituents | - Triacyl-sn-glycerol
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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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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