| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 19:58:55 UTC |
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| Updated at | 2020-11-18 16:37:44 UTC |
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| CannabisDB ID | CDB002758 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | TG(22:0/18:2(9Z,12Z)/20:1(13Z)) |
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| Description | TG(22:0/18:2(9Z,12Z)/20:1(13Z)) 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(22:0/18:2(9Z,12Z)/20:1(13Z)) is made up of one docosanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 13Z-eicosenoyl(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-behenoyl-2-linoleoyl-3-paullinoyl-glycerol | SMPDB | | TG(22:0/18:2/20:1) | SMPDB | | TG(22:0/18:2n6/20:1n7) | SMPDB | | TG(22:0/18:2w6/20:1w7) | SMPDB | | TG(60:3) | SMPDB | | Tag(22:0/18:2(9Z,12Z)/20:1(13Z)) | SMPDB | | Tag(22:0/18:2/20:1) | SMPDB | | Tag(22:0/18:2n6/20:1n7) | SMPDB | | Tag(22:0/18:2w6/20:1w7) | SMPDB | | Tag(60:3) | SMPDB | | Triacylglycerol(22:0/18:2(9Z,12Z)/20:1(13Z)) | SMPDB | | Triacylglycerol(22:0/18:2/20:1) | SMPDB | | Triacylglycerol(22:0/18:2n6/20:1n7) | SMPDB | | Triacylglycerol(22:0/18:2w6/20:1w7) | SMPDB | | Triacylglycerol(60:3) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(22:0/18:2(9Z,12Z)/20:1(13Z)) | SMPDB | | (2S)-3-[(13Z)-Icos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl docosanoic acid | Generator |
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| Chemical Formula | C63H116O6 |
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| Average Molecular Weight | 969.62 |
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| Monoisotopic Molecular Weight | 968.8772 |
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| IUPAC Name | (2S)-3-[(13Z)-icos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl docosanoate |
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| Traditional Name | (2S)-3-[(13Z)-icos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl docosanoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
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| InChI Identifier | InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,20-21,23,27,34,60H,4-17,19,22,24-26,28-33,35-59H2,1-3H3/b21-18-,23-20-,34-27-/t60-/m1/s1 |
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| InChI Key | OQLBXWBLKZOFHS-BGOYBPTOSA-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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