Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-26 05:05:21 UTC |
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Update Date | 2020-05-21 16:27:48 UTC |
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BMDB ID | BMDB0103408 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(18:1(11Z)/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) |
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Description | TG(18:1(11Z)/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) 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(18:1(11Z)/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) is made up of one 11Z-octadecenoyl(R1), one 6Z,9Z,12Z-octadecatrienoyl(R2), and one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-(11Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol | HMDB | 1-Vaccenoyl-2-g-linolenoyl-3-arachidonoyl-glycerol | HMDB | TAG(18:1/18:3/20:4) | HMDB | TAG(56:8) | HMDB | TG(18:1/18:3/20:4) | HMDB | TG(56:8) | HMDB | Tracylglycerol(18:1/18:3/20:4) | HMDB | Tracylglycerol(56:8) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(18:1(11Z)/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) | Lipid Annotator |
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Chemical Formula | C59H98O6 |
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Average Molecular Weight | 903.427 |
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Monoisotopic Molecular Weight | 902.736340876 |
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IUPAC Name | (2S)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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Traditional Name | (2S)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-21,23,25,27-28,31-32,34,38,40-41,43,56H,4-15,17,22,24,26,29-30,33,35-37,39,42,44-55H2,1-3H3/b19-16-,21-18-,23-20-,28-25-,31-27-,34-32-,41-38-,43-40-/t56-/m0/s1 |
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InChI Key | DOKXZNUBICEQPY-GLNZTCTFSA-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-fb667b91c41e7fadeadb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-fb667b91c41e7fadeadb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fmj-0000049003-d2172fb5d0cebcb4bd08 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0w39-0093002001-5a1668b6d2131ae82960 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w39-0094001000-8b5c417251b7180a3983 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f8i-2093000000-8dd91b7b21eaafca9025 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000009-b5d1464ce7c265ea5abf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000009-b5d1464ce7c265ea5abf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000000009-b5d1464ce7c265ea5abf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-90fd886a69431aee2993 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-90fd886a69431aee2993 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0do0-0004009004-5a2f0fb22c7a01a616d6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000009-5350610373c3fd094369 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-5350610373c3fd094369 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fmj-0020049003-e32b7be1aaa12cfa09c8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ufr-2121024679-72e79de6a6e19906bb4d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-2162001590-dc00b4da5beb1ff8354d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03xu-0489004640-4bc20db8b6a8999ab58d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ue9-0069034004-7048a2898aab29fc99c3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gis-0029000000-93fdda55f20f18230ead | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pw9-2049000000-d52519043c77281bb4a3 | View in MoNA |
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