Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-25 16:50:11 UTC |
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Update Date | 2020-05-21 16:27:20 UTC |
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BMDB ID | BMDB0097233 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(14:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) |
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Description | TG(14:0/16:1(9Z)/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(14:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) is made up of one tetradecanoyl(R1), one 9Z-hexadecenoyl(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-Myristoyl-2-palmitoleoyl-3-arachidonoyl-glycerol | HMDB | 1-Tetradecanoyl-2-(9Z-hexadecenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol | HMDB | TAG(14:0/16:1/20:4) | HMDB | TAG(50:5) | HMDB | TG(14:0/16:1/20:4) | HMDB | TG(50:5) | HMDB | Tracylglycerol(14:0/16:1/20:4) | HMDB | Tracylglycerol(50:5) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(14:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) | Lipid Annotator |
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Chemical Formula | C53H92O6 |
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Average Molecular Weight | 825.313 |
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Monoisotopic Molecular Weight | 824.689390682 |
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IUPAC Name | (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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Traditional Name | (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)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)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
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InChI Identifier | InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h16,19-20,23-25,27,29,34,37,50H,4-15,17-18,21-22,26,28,30-33,35-36,38-49H2,1-3H3/b19-16-,23-20-,25-24-,29-27-,37-34-/t50-/m0/s1 |
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InChI Key | KPMIQCTUYTXDSW-DYDTYJAISA-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 | splash10-0006-0000000090-1d152772766da36b9b72 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-1d152772766da36b9b72 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-0000090020-b7572f3b7e906110b9b2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-6440052290-28f7cf73efc2c48094a4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-5491012720-591ab1685aca28a1406c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1393001200-9f23aeed30aa91b5b485 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0g4i-0092060040-ded1c865ea7cede34758 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-005a-0092000000-ca6d8f062387c52e0794 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zi0-2094000000-3d00eb14907857f62a52 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000090-088adf49faa6a9ba27ec | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-088adf49faa6a9ba27ec | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000000090-088adf49faa6a9ba27ec | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000090-d12a4fde15475b1ef944 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-d12a4fde15475b1ef944 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-0010090020-062caf0bcf131ea33e2e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000000090-7d96531fbb88c4634738 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000000090-7d96531fbb88c4634738 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0xx0-0009099090-0ed4e1b531648767ff6e | View in MoNA |
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