| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 19:13:52 UTC |
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| Updated at | 2020-11-18 16:37:01 UTC |
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| CannabisDB ID | CDB002117 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | TG(18:3(6Z,9Z,12Z)/22:1(13Z)/18:0) |
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| Description | TG(18:3(6Z,9Z,12Z)/22:1(13Z)/18:0) 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(18:3(6Z,9Z,12Z)/22:1(13Z)/18:0) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 13Z-docosenoyl(R2), and one octadecanoyl(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-gamma-linolenoyl-2-erucoyl-3-stearoyl-glycerol | SMPDB | | TG(18:3/22:1/18:0) | SMPDB | | TG(18:3n6/22:1n9/18:0) | SMPDB | | TG(18:3w6/22:1w9/18:0) | SMPDB | | TG(58:4) | SMPDB | | Tag(18:3(6Z,9Z,12Z)/22:1(13Z)/18:0) | SMPDB | | Tag(18:3/22:1/18:0) | SMPDB | | Tag(18:3n6/22:1n9/18:0) | SMPDB | | Tag(18:3w6/22:1w9/18:0) | SMPDB | | Tag(58:4) | SMPDB | | Triacylglycerol(18:3(6Z,9Z,12Z)/22:1(13Z)/18:0) | SMPDB | | Triacylglycerol(18:3/22:1/18:0) | SMPDB | | Triacylglycerol(18:3n6/22:1n9/18:0) | SMPDB | | Triacylglycerol(18:3w6/22:1w9/18:0) | SMPDB | | Triacylglycerol(58:4) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(18:3(6Z,9Z,12Z)/22:1(13Z)/18:0) | SMPDB | | (2R)-1-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propan-2-yl (13Z)-docos-13-enoic acid | Generator |
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| Chemical Formula | C61H110O6 |
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| Average Molecular Weight | 939.55 |
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| Monoisotopic Molecular Weight | 938.8302 |
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| IUPAC Name | (2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate |
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| Traditional Name | (2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-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)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
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| InChI Identifier | InChI=1S/C61H110O6/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/h17,20,25-26,28,32,38,41,58H,4-16,18-19,21-24,27,29-31,33-37,39-40,42-57H2,1-3H3/b20-17-,28-25-,32-26-,41-38-/t58-/m0/s1 |
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| InChI Key | JWEMQLKKBMDMSC-GBGJBWQFSA-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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