| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:13:15 UTC |
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| Updated at | 2020-11-18 16:37:59 UTC |
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| CannabisDB ID | CDB002971 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | TG(22:1(13Z)/22:1(13Z)/16:0) |
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| Description | TG(22:1(13Z)/22:1(13Z)/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(22:1(13Z)/22:1(13Z)/16:0) is made up of one 13Z-docosenoyl(R1), one 13Z-docosenoyl(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-erucoyl-2-erucoyl-3-palmitoyl-glycerol | SMPDB | | TG(22:1/22:1/16:0) | SMPDB | | TG(22:1n9/22:1n9/16:0) | SMPDB | | TG(22:1w9/22:1w9/16:0) | SMPDB | | TG(60:2) | SMPDB | | Tag(22:1(13Z)/22:1(13Z)/16:0) | SMPDB | | Tag(22:1/22:1/16:0) | SMPDB | | Tag(22:1n9/22:1n9/16:0) | SMPDB | | Tag(22:1w9/22:1w9/16:0) | SMPDB | | Tag(60:2) | SMPDB | | Triacylglycerol(22:1(13Z)/22:1(13Z)/16:0) | SMPDB | | Triacylglycerol(22:1/22:1/16:0) | SMPDB | | Triacylglycerol(22:1n9/22:1n9/16:0) | SMPDB | | Triacylglycerol(22:1w9/22:1w9/16:0) | SMPDB | | Triacylglycerol(60:2) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(22:1(13Z)/22:1(13Z)/16:0) | SMPDB |
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| Chemical Formula | C63H118O6 |
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| Average Molecular Weight | 971.63 |
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| Monoisotopic Molecular Weight | 970.8928 |
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| IUPAC Name | (2R)-1-[(13Z)-docos-13-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate |
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| Traditional Name | (2R)-1-[(13Z)-docos-13-enoyloxy]-3-(hexadecanoyloxy)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)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
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| InChI Identifier | InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,60H,4-24,29-59H2,1-3H3/b27-25-,28-26-/t60-/m1/s1 |
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| InChI Key | QVXASAXDWWFXGC-KUFBDGMWSA-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 | |
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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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