Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-25 20:48:51 UTC |
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Update Date | 2020-05-20 22:36:29 UTC |
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BMDB ID | BMDB0098905 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(16:0/20:4(5Z,8Z,11Z,14Z)/22:0) |
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Description | TG(16:0/20:4(5Z,8Z,11Z,14Z)/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(16:0/20:4(5Z,8Z,11Z,14Z)/22:0) is made up of one hexadecanoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one docosanoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-docosanoyl-glycerol | HMDB | 1-Palmitoyl-2-arachidonoyl-3-behenoyl-glycerol | HMDB | TAG(16:0/20:4/22:0) | HMDB | TAG(58:4) | HMDB | TG(16:0/20:4/22:0) | HMDB | TG(58:4) | HMDB | Tracylglycerol(16:0/20:4/22:0) | HMDB | Tracylglycerol(58:4) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(16:0/20:4(5Z,8Z,11Z,14Z)/22:0) | Lipid Annotator |
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Chemical Formula | C61H110O6 |
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Average Molecular Weight | 939.545 |
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Monoisotopic Molecular Weight | 938.830241262 |
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IUPAC Name | (2S)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl docosanoate |
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Traditional Name | (2S)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl docosanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,34,37,43,46,58H,4-16,18-19,21-25,27,29-33,35-36,38-42,44-45,47-57H2,1-3H3/b20-17-,28-26-,37-34-,46-43-/t58-/m0/s1 |
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InChI Key | QKJRZMKAIOLLKX-ZUDYRGPQSA-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 | splash10-0a4i-0000000009-b91d67d645b860261f8f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-b91d67d645b860261f8f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001a-0000049003-fa9ce35b48277eb8b768 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0089003002-94a90006eb38d1d3a937 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0098001000-ec566c8c1a3d62176f0c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-3096000000-ed7c8a454856693c9344 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000009-9afc9f9b555e9d2aad7c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000009-9afc9f9b555e9d2aad7c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0000000009-9afc9f9b555e9d2aad7c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-08622a6c2632ecf7a8a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-08622a6c2632ecf7a8a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0010049003-8366408c66aeed3996a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000009-21188d0f4492bc6d891a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000009-21188d0f4492bc6d891a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000e-0004009004-87c16a69858d9b6aaae2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-2020012049-9ad413075fef30e79f50 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-7011001091-a6038b387d820d1196a0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-3295010060-ad111e56ccfe5c3d99f5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0057016009-32e8575a9bfc33791373 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0541-0069001000-1ea35847688710e2be8f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-3069000000-cd35ff8a2eb301e68b7c | View in MoNA |
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