Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-03-30 19:19:50 UTC |
---|
Updated at | 2020-12-07 19:09:24 UTC |
---|
CannabisDB ID | CDB002201 |
---|
Secondary Accession Numbers | Not Available |
---|
Cannabis Compound Identification |
---|
Common Name | TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) |
---|
Description | TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) 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(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 9Z,12Z,15Z-octadecatrienoyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3). This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
---|
Structure | |
---|
Synonyms | Value | Source |
---|
1,2,3-Propanetriyl linolenate | ChEBI | 1,2,3-Propanetriyl-9,12,15-octadecatrienoate | ChEBI | 1,2,3-Tri-(9Z,12Z,15Z)-octadecatrienoylglycerol | ChEBI | 1,2,3-Tri-(9Z,12Z,15Z-octadecatrienoyl)glycerol | ChEBI | 9,12,15-Octadecatrienoic acid, 1,2,3-propanetriyl ester | ChEBI | Glyceryl trilinolenate | ChEBI | Linolenic acid, 1,2,3-propanetriyl ester | ChEBI | Linolenoyl triglyceride | ChEBI | TAG(18:3/18:3/18:3) | ChEBI | TAG(54:9) | ChEBI | TG(18:3/18:3/18:3) | ChEBI | TG(54:9) | ChEBI | TG[18:3(Omega-3)/18:3(omega-3)/18:3(omega-3)] | ChEBI | Triacylglycerol(18:3/18:3/18:3) | ChEBI | Triacylglycerol(54:9) | ChEBI | Trilinolenin | ChEBI | 1,2,3-Propanetriyl linolenic acid | Generator | 1,2,3-Propanetriyl-9,12,15-octadecatrienoic acid | Generator | 9,12,15-Octadecatrienoate, 1,2,3-propanetriyl ester | Generator | Glyceryl trilinolenic acid | Generator | Linolenate, 1,2,3-propanetriyl ester | Generator | Trilinolenoylglycerol | HMDB | TALG CPD | HMDB | 1,2,3-Tri(9,12,15-octadecatrienoyl)glycerol | HMDB | Tri-alpha-linolenoylglycerol | HMDB | 1-a-Linolenoyl-2-a-linolenoyl-3-a-linolenoyl-glycerol | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | Tracylglycerol(54:9) | HMDB | Tracylglycerol(18:3/18:3/18:3) | HMDB | 1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol | HMDB | TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) | Lipid Annotator |
|
---|
Chemical Formula | C57H92O6 |
---|
Average Molecular Weight | 873.34 |
---|
Monoisotopic Molecular Weight | 872.6894 |
---|
IUPAC Name | 1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
---|
Traditional Name | 1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
---|
InChI Identifier | InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27- |
---|
InChI Key | UBEIMDKGOYBUKT-FLIQGJDUSA-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
- 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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Physiological effect | Health effect: |
---|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Industrial application: Biological role: |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | logP | 18.33 | Extrapolated |
|
---|
Predicted Properties | [] |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000090-d20fe52ecbf6d27b7413 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-d20fe52ecbf6d27b7413 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006t-0000090070-8aa48fdd05bc944ac280 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000090-8f33fd87c076d86b9970 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000090-8f33fd87c076d86b9970 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uii-0090009090-41bad4b876e86e2be91d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01dl-0059071030-aae6bf386b8ad5ee48aa | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0019010000-a1476673cdb8b84d645e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016r-2089012000-f3a8bee7db37482cef19 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000090-65e848736d64a0d3e5a6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-65e848736d64a0d3e5a6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006t-0010090070-ebb47e5a96de2049c8c5 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000090-62fd77a44e25414c4efd | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-62fd77a44e25414c4efd | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000000090-62fd77a44e25414c4efd | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1010040390-3bb53c9ff3b84275e4a4 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ika-1140020970-055aef0632875aae2ccc | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03y0-0391011650-e277916dfa36dffdb4b2 | 2021-09-25 | View Spectrum |
|
---|