Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 19:35:50 UTC |
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Update date | 2020-04-21 18:03:19 UTC |
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Primary ID | FDB112327 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | TG(15:0/15:0/22:4(7Z,10Z,13Z,16Z)) |
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Description | TG(15:0/15:0/22:4(7Z,10Z,13Z,16Z)) 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(15:0/15:0/22:4(7Z,10Z,13Z,16Z)) is made up of one pentadecanoyl(R1), one pentadecanoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(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-Pentadecanoyl-2-pentadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol | HMDB | 1-Pentadecanoyl-2-pentadecanoyl-3-adrenoyl-glycerol | HMDB | TAG(15:0/15:0/22:4) | HMDB | TAG(52:4) | HMDB | TG(15:0/15:0/22:4) | HMDB | TG(52:4) | HMDB | Tracylglycerol(15:0/15:0/22:4) | HMDB | Tracylglycerol(52:4) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(15:0/15:0/22:4(7Z,10Z,13Z,16Z)) | Lipid Annotator |
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Predicted Properties | |
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Chemical Formula | C55H98O6 |
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IUPAC name | (2S)-2,3-bis(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate |
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InChI Identifier | InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-33-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,31,34,52H,4-15,17-18,20-24,27,30,32-33,35-51H2,1-3H3/b19-16-,26-25-,29-28-,34-31-/t52-/m0/s1 |
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InChI Key | OHCSUIXLCHKFFY-UJKPDYKISA-N |
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Isomeric SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC |
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Average Molecular Weight | 855.383 |
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Monoisotopic Molecular Weight | 854.736340876 |
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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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Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-00di-0000000090-6208a1c55097185c43bc | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-6208a1c55097185c43bc | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-074i-0000099070-a869831817a658ad56bd | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03l3-0098003020-395d837913f54050d61d | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qc-0097001000-05c0b1b03c4416693f7b | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-3195000000-460315133a71dee3e88c | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ue9-0091033050-8e526f1f181c55621a96 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0092001000-3e53094477419ea44e4e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o3-2095000000-4c927a00514c26dccbe9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-4210022390-5186602f576314650b54 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-7052001920-58ddd2f0aee2681163f2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-1289000400-f8a78ca0daa41c4883ce | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000090-336a6e861e77b5821f30 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000090-336a6e861e77b5821f30 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000000090-336a6e861e77b5821f30 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-41f870198c6bd847264f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-41f870198c6bd847264f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-074i-0011099070-1d8e1917f97e3231b3a0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-59539dfb428f41ddecf8 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000090-59539dfb428f41ddecf8 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-04ii-0009009090-595b80640acf3f60cbde | 2021-09-25 | 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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