Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-26 09:39:31 UTC |
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Update Date | 2020-05-21 16:27:55 UTC |
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BMDB ID | BMDB0106818 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(18:3(6Z,9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z)) |
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Description | TG(18:3(6Z,9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z)) 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(6Z,9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol | HMDB | 1-g-Linolenoyl-2-homo-g-linolenoyl-3-docosapentaenoyl-glycerol | HMDB | TAG(18:3/20:3/22:5) | HMDB | TAG(18:3/20:3n6/22:5) | HMDB | TAG(18:3/20:3W6/22:5) | HMDB | TAG(60:11) | HMDB | TG(18:3/20:3/22:5) | HMDB | TG(18:3/20:3n6/22:5) | HMDB | TG(18:3/20:3W6/22:5) | HMDB | TG(60:11) | HMDB | Tracylglycerol(18:3/20:3/22:5) | HMDB | Tracylglycerol(18:3/20:3n6/22:5) | HMDB | Tracylglycerol(18:3/20:3W6/22:5) | HMDB | Tracylglycerol(60:11) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | 1-gamma-Linolenoyl-2-dihomo-gamma-linolenoyl-3-clupanodonoyl-glycerol | HMDB | TG(18:3n6/20:3n6/22:5n3) | HMDB | TG(18:3W6/20:3W6/22:5W3) | HMDB | Tag(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)) | HMDB | Tag(18:3n6/20:3n6/22:5n3) | HMDB | Tag(18:3W6/20:3W6/22:5W3) | HMDB | Triacylglycerol(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)) | HMDB | Triacylglycerol(18:3/20:3/22:5) | HMDB | Triacylglycerol(18:3n6/20:3n6/22:5n3) | HMDB | Triacylglycerol(18:3W6/20:3W6/22:5W3) | HMDB | Triacylglycerol(60:11) | HMDB | TG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)) | HMDB | TG(18:3(6Z,9Z,12Z)/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z)) | Lipid Annotator |
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Chemical Formula | C63H100O6 |
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Average Molecular Weight | 953.487 |
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Monoisotopic Molecular Weight | 952.75199094 |
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IUPAC Name | (2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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Traditional Name | (2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,31,33-34,36,38-41,43,60H,4-6,8-9,11-15,22-24,30,32,35,37,42,44-59H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,39-36-,41-38-,43-40-/t60-/m0/s1 |
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InChI Key | AUHAVSXJNUHURT-BPIUHGBHSA-N |
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Chemical Taxonomy |
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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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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Adiposome
- Cell membrane
- Membrane
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000009-f320f64b3a8a372060a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-f320f64b3a8a372060a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fmj-0000009002-d97dcd310e2276216281 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-06vi-0089003002-b1faf9069582574ff357 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0098001000-7343d263a37084d3cbee | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-3096000000-54301f2cb8b5024b55af | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-bafa02c004ad0cdc0a42 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-bafa02c004ad0cdc0a42 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-14n0-0040009004-9f44212c555a1ba89217 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fft-0019004002-38dff1e76da397eb4e7e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0009000000-42f0d1a04e9d3fc6994d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-3029000000-935f6f113ac56b88f055 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000009-3af1b0e56be12fea80f9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000009-3af1b0e56be12fea80f9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000000009-3af1b0e56be12fea80f9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ufr-2211004096-b4cf8fbaa6a48bc79bb9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05nr-6131000092-95fe7dd63d39f5726486 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ku-1395002050-49a0bc25ebe687bdc3dc | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000009-2a942c7431cf14610acb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-2a942c7431cf14610acb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fmj-0010009002-d45f008941205e3631db | View in MoNA |
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