| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-03-30 18:34:59 UTC |
|---|
| Updated at | 2020-11-18 16:36:27 UTC |
|---|
| CannabisDB ID | CDB001558 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | TG(18:0/20:1(13Z)/22:1(13Z)) |
|---|
| Description | TG(18:0/20:1(13Z)/22:1(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(18:0/20:1(13Z)/22:1(13Z)) is made up of one octadecanoyl(R1), one 13Z-eicosenoyl(R2), and one 13Z-docosenoyl(R3). This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1-stearoyl-2-paullinoyl-3-erucoyl-glycerol | SMPDB | | TG(18:0/20:1/22:1) | SMPDB | | TG(18:0/20:1n7/22:1n9) | SMPDB | | TG(18:0/20:1w7/22:1w9) | SMPDB | | TG(60:2) | SMPDB | | Tag(18:0/20:1(13Z)/22:1(13Z)) | SMPDB | | Tag(18:0/20:1/22:1) | SMPDB | | Tag(18:0/20:1n7/22:1n9) | SMPDB | | Tag(18:0/20:1w7/22:1w9) | SMPDB | | Tag(60:2) | SMPDB | | Triacylglycerol(18:0/20:1(13Z)/22:1(13Z)) | SMPDB | | Triacylglycerol(18:0/20:1/22:1) | SMPDB | | Triacylglycerol(18:0/20:1n7/22:1n9) | SMPDB | | Triacylglycerol(18:0/20:1w7/22:1w9) | SMPDB | | Triacylglycerol(60:2) | SMPDB | | Triacylglycerol | SMPDB | | Triglyceride | SMPDB | | TG(18:0/20:1(13Z)/22:1(13Z)) | SMPDB | | (2S)-2-[(13Z)-Icos-13-enoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoic acid | Generator |
|
|---|
| Chemical Formula | C63H118O6 |
|---|
| Average Molecular Weight | 971.63 |
|---|
| Monoisotopic Molecular Weight | 970.8928 |
|---|
| IUPAC Name | (2S)-2-[(13Z)-icos-13-enoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoate |
|---|
| Traditional Name | (2S)-2-[(13Z)-icos-13-enoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
|---|
| InChI Identifier | InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h20,23,25,28,60H,4-19,21-22,24,26-27,29-59H2,1-3H3/b23-20-,28-25-/t60-/m0/s1 |
|---|
| InChI Key | XUVQUMSUCGKEDJ-JFTSYQGJSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Glycerolipids |
|---|
| Sub Class | Triradylcglycerols |
|---|
| Direct Parent | Triacylglycerols |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
