| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 18:26:03 UTC |
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| Updated at | 2020-11-18 16:36:13 UTC |
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| CannabisDB ID | CDB001428 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | TG(16:0/20:1(13Z)/18:3(6Z,9Z,12Z)) |
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| Description | TG(16:0/20:1(13Z)/18:3(6Z,9Z,12Z)) 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(16:0/20:1(13Z)/18:3(6Z,9Z,12Z)) is made up of one hexadecanoyl(R1), one 13Z-eicosenoyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(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-palmitoyl-2-paullinoyl-3-gamma-linolenoyl-glycerol | SMPDB | | TG(16:0/20:1/18:3) | SMPDB | | TG(16:0/20:1n7/18:3n6) | SMPDB | | TG(16:0/20:1w7/18:3w6) | SMPDB | | TG(54:4) | SMPDB | | Tag(16:0/20:1(13Z)/18:3(6Z,9Z,12Z)) | SMPDB | | Tag(16:0/20:1/18:3) | SMPDB | | Tag(16:0/20:1n7/18:3n6) | SMPDB | | Tag(16:0/20:1w7/18:3w6) | SMPDB | | Tag(54:4) | SMPDB | | Triacylglycerol(16:0/20:1(13Z)/18:3(6Z,9Z,12Z)) | SMPDB | | Triacylglycerol(16:0/20:1/18:3) | SMPDB | | Triacylglycerol(16:0/20:1n7/18:3n6) | SMPDB | | Triacylglycerol(16:0/20:1w7/18:3w6) | SMPDB | | Triacylglycerol(54:4) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(16:0/20:1(13Z)/18:3(6Z,9Z,12Z)) | SMPDB | | (2S)-1-(Hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (13Z)-icos-13-enoic acid | Generator |
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| Chemical Formula | C57H102O6 |
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| Average Molecular Weight | 883.44 |
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| Monoisotopic Molecular Weight | 882.7676 |
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| IUPAC Name | (2S)-1-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (13Z)-icos-13-enoate |
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| Traditional Name | (2S)-1-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]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)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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| InChI Identifier | InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,19-20,22,26,29,35,38,54H,4-16,18,21,23-25,27-28,30-34,36-37,39-53H2,1-3H3/b20-17-,22-19-,29-26-,38-35-/t54-/m0/s1 |
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| InChI Key | MRFSVRQTLKUUQI-NSDXOQBWSA-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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