Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 05:34:28 UTC |
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Update date | 2020-04-06 23:43:09 UTC |
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Primary ID | FDB109666 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | TG(20:3n6/22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)) |
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Description | TG(20:3n6/22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 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(20:3n6/22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R3). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C65H102O6 |
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IUPAC name | (2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate |
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InChI Identifier | InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h8,11,16-21,25-30,32,35-37,39-41,44-45,48,62H,4-7,9-10,12-15,22-24,31,33-34,38,42-43,46-47,49-61H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,40-37-,44-41-,48-45-/t62-/m1/s1 |
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InChI Key | ITQKGJSZZRFPGO-KJSYODJUSA-N |
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Isomeric SMILES | [H][C@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
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Average Molecular Weight | 979.525 |
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Monoisotopic Molecular Weight | 978.767641004 |
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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 |
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Physico-Chemical Properties - Experimental | |
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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 | splash10-0002-0000000009-033395eed3f188c900e6 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000009-033395eed3f188c900e6 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ba-0000009002-d3b916533f52d77a14c4 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a7r-0059003003-61600ed3424b8bad51f1 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0049001000-23fccaea8402ae76dfd7 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0r10-2039000000-b6dce99b390cdc0ede41 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-3002003039-689ef8d3f9b22be3573a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-1013000094-a11521415ddb381ff3b5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-0113002096-db9e197e5f423ef6b6a3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000009-8aef3c0a26824fe1fbb1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000009-8aef3c0a26824fe1fbb1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-14n0-0004009004-1f6772bca46811449962 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000009-2446bcfde5165e5677a2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000009-2446bcfde5165e5677a2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ba-0010009002-496fb7f207a85f3be31e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009004002-8a1d6d2abc5221071d42 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-0009000000-15393607381b599ecb73 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-2019001000-30452079fa1fa6c8f710 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-9000000000-469a276589e20bbacd91 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-9000000000-469a276589e20bbacd91 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-469a276589e20bbacd91 | 2021-09-24 | 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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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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