| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 19:04:29 UTC |
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| Updated at | 2020-11-18 16:36:56 UTC |
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| CannabisDB ID | CDB001983 |
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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)/16:0/16:0) |
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| Description | TG(18:3(6Z,9Z,12Z)/16:0/16:0) 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)/16:0/16:0) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one hexadecanoyl(R2), and one hexadecanoyl(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-palmitoyl-3-palmitoyl-glycerol | SMPDB | | TG(18:3/16:0/16:0) | SMPDB | | TG(18:3n6/16:0/16:0) | SMPDB | | TG(18:3w6/16:0/16:0) | SMPDB | | TG(50:3) | SMPDB | | Tag(18:3(6Z,9Z,12Z)/16:0/16:0) | SMPDB | | Tag(18:3/16:0/16:0) | SMPDB | | Tag(18:3n6/16:0/16:0) | SMPDB | | Tag(18:3w6/16:0/16:0) | SMPDB | | Tag(50:3) | SMPDB | | Triacylglycerol(18:3(6Z,9Z,12Z)/16:0/16:0) | SMPDB | | Triacylglycerol(18:3/16:0/16:0) | SMPDB | | Triacylglycerol(18:3n6/16:0/16:0) | SMPDB | | Triacylglycerol(18:3w6/16:0/16:0) | SMPDB | | Triacylglycerol(50:3) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(18:3(6Z,9Z,12Z)/16:0/16:0) | SMPDB |
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| Chemical Formula | C53H96O6 |
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| Average Molecular Weight | 829.35 |
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| Monoisotopic Molecular Weight | 828.7207 |
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| IUPAC Name | (2R)-2,3-bis(hexadecanoyloxy)propyl (6Z,12Z)-octadeca-6,9,12-trienoate |
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| Traditional Name | (2R)-2,3-bis(hexadecanoyloxy)propyl (6Z,12Z)-octadeca-6,9,12-trienoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,31,34,50H,4-15,17-18,20-24,27-30,32-33,35-49H2,1-3H3/b19-16-,26-25-,34-31-/t50-/m1/s1 |
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| InChI Key | SDAWBYTVEHZEOC-UYELOTJWSA-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
- Octadecanoid
- 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 | |
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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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