Record Information |
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Version | 1.0 |
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Creation date | 2019-08-08 03:12:08 UTC |
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Update date | 2020-04-06 23:40:03 UTC |
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Primary ID | FDB041219 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | TG(i-22:0/a-21:0/22:0)[rac] |
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Description | TG(i-22:0/a-21:0/22:0) 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(i-22:0/a-21:0/22:0) is made up of one 20-methylheneicosanoyl(R1), one 18-methyleicosanoyl(R2), and one docosanoyl(R3). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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1-isodocosanoyl-2-anteisoheneicosanoyl-3-behenoyl-glycerol | SMPDB, HMDB | TG(i-22:0/a-21:0/22:0) | SMPDB, HMDB | TG(65:0) | SMPDB, HMDB | Tag(i-22:0/a-21:0/22:0) | SMPDB, HMDB | Tag(65:0) | SMPDB, HMDB | Triacylglycerol(i-22:0/a-21:0/22:0) | SMPDB, HMDB | Triacylglycerol(65:0) | SMPDB, HMDB | Triacylglycerol | SMPDB, HMDB | Triglyceride | SMPDB, HMDB | 1-isodocosanoyl-2-anteisoheneicosanoyl-3-docosanoyl-glycerol | Lipid Annotator, HMDB | Tracylglycerol(i-22:0/a-21:0/22:0) | Lipid Annotator, HMDB | Tracylglycerol(65:0) | Lipid Annotator, HMDB | TG(i-22:0/a-21:0/22:0)[rac] | Lipid Annotator |
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Predicted Properties | |
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Chemical Formula | C68H132O6 |
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IUPAC name | (2R)-3-[(20-methylhenicosanoyl)oxy]-2-[(18-methylicosanoyl)oxy]propyl docosanoate |
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InChI Identifier | InChI=1S/C68H132O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-28-33-38-43-48-53-58-66(69)72-61-65(74-68(71)60-55-50-45-40-35-30-25-24-27-32-37-42-47-52-57-64(5)7-2)62-73-67(70)59-54-49-44-39-34-29-23-20-19-21-26-31-36-41-46-51-56-63(3)4/h63-65H,6-62H2,1-5H3/t64?,65-/m1/s1 |
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InChI Key | IZNQKCOPQXQBTA-VWDVLKFASA-N |
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Isomeric SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
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Average Molecular Weight | 1045.798 |
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Monoisotopic Molecular Weight | 1045.00239197 |
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Classification |
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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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Physiological effect | Health effect: |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | TG(i-22:0/a-21:0/22:0)[rac], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9000000000-0d1e86485718697bfdf0 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9000000000-0d1e86485718697bfdf0 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0b91-3000000900-ba623b3be7aeb5677e1f | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052b-9104000200-53e8710123c818dfdc19 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9216000200-93a90a6406a05689d146 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3309000000-0272bb428fa83142ead6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9000000000-174a0739d58a58af1a6b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9000000000-174a0739d58a58af1a6b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aos-3001000900-c97303754f7c74790eda | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-9000000000-f6de79de38100f220bd8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-f6de79de38100f220bd8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-f6de79de38100f220bd8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000f-8009000500-f9739c404efeff75461c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zi9-0009000100-4601b80abe80c91be96c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1009000100-322d4132d45dd51cf440 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-9000000000-e483da44e682cf430f68 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-9000000000-e483da44e682cf430f68 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0y4k-4004000900-204b36ee214b415c5faf | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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