Record Information |
---|
Version | 1.0 |
---|
Creation date | 2020-04-06 00:23:29 UTC |
---|
Update date | 2020-04-06 23:42:57 UTC |
---|
Primary ID | FDB107465 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | TG(22:1(13Z)/20:3(5Z,8Z,11Z)/22:1(13Z)) |
---|
Description | TG(22:1(13Z)/20:3(5Z,8Z,11Z)/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(22:1(13Z)/20:3(5Z,8Z,11Z)/22:1(13Z)) is made up of one 13Z-docosenoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one 13Z-docosenoyl(R3). |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Not Available | Not Available |
|
---|
Predicted Properties | |
---|
Chemical Formula | C67H120O6 |
---|
IUPAC name | 3-[(13Z)-docos-13-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (13Z)-docos-13-enoate |
---|
InChI Identifier | InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-30,40,43,49,52,64H,4-24,31-39,41-42,44-48,50-51,53-63H2,1-3H3/b28-25-,29-26-,30-27-,43-40-,52-49- |
---|
InChI Key | UGXPAMTUMNETJT-LQHJZZPOSA-N |
---|
Isomeric SMILES | [H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC |
---|
Average Molecular Weight | 1021.6661 |
---|
Monoisotopic Molecular Weight | 1020.908491572 |
---|
Classification |
---|
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 |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | TG(22:1(13Z)/20:3(5Z,8Z,11Z)/22:1(13Z)), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-2c4bb945bac7c3988d82 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9000000000-2c4bb945bac7c3988d82 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01cr-7000009900-dd6edadab081d8bd9dd2 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000000000-d0b2f6c3de21030a9192 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9000000000-d0b2f6c3de21030a9192 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ik-9009009900-d2ba4a4ab29c156b7821 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-5009004200-9dfafd92fb29b89d3597 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004r-0009001000-0bd34e8e0bd0a3c02650 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a70-1009000000-ad13e7ea02d791a5da5d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-10e8b9c82c8b5222f4eb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-10e8b9c82c8b5222f4eb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-10e8b9c82c8b5222f4eb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-7b4e2175fb355434554e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9000000000-7b4e2175fb355434554e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01cr-7011009900-eb6374dbc01b50ba8f69 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00e9-9212002140-87f1e0e028234bdd6eaf | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0080-6142001191-f0b450477ca626dd523d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002r-1396000280-5b2bba941408f21b0dea | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|