Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-26 03:36:56 UTC |
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Update Date | 2020-05-20 22:33:23 UTC |
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BMDB ID | BMDB0102454 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z)) |
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Description | TG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z)) 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(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z)) is made up of one 9Z-tetradecenoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 13Z-docosenoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-(9Z-Tetradecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-glycerol | HMDB | 1-Myristoleoyl-2-eicosapentaenoyl-3-erucoyl-glycerol | HMDB | TAG(14:1/20:5/22:1) | HMDB | TAG(56:7) | HMDB | TG(14:1/20:5/22:1) | HMDB | TG(56:7) | HMDB | Tracylglycerol(14:1/20:5/22:1) | HMDB | Tracylglycerol(56:7) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z)) | Lipid Annotator |
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Chemical Formula | C59H100O6 |
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Average Molecular Weight | 905.443 |
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Monoisotopic Molecular Weight | 904.75199094 |
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IUPAC Name | (2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (13Z)-docos-13-enoate |
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Traditional Name | (2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (13Z)-docos-13-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
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InChI Identifier | InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24-27,33,35,41,44,56H,4-7,9-10,12-14,16,19,21-23,28-32,34,36-40,42-43,45-55H2,1-3H3/b11-8-,18-15-,20-17-,26-24-,27-25-,35-33-,44-41-/t56-/m0/s1 |
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InChI Key | OPBUSCZPGPCPGC-PFYCGXEVSA-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-0000000009-4cf8f8fed6d82cdab30c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-4cf8f8fed6d82cdab30c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-10or-0000049003-abec26cc3be5c4179ac3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-102i-0089002002-0f35711a3849c2caf8d5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05p9-0098001000-cf14592569ad7e8f2c5c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kel-3197000000-086ace3bab03b8563b70 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0049024006-11f0eaa33f9986e58b4a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0049000000-820833d2b531d62c2815 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0550-2069000000-cc32da3d894949af9503 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000009-1d3d924d4bcfab4198be | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000009-1d3d924d4bcfab4198be | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0dx0-0090099009-5b72a8a597eae2f46f6b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-4202024298-1b5a45ba9409d6f08585 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05ei-4141000960-4b090262ce303de2e967 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ku-1395002700-e705297a536dfe4fdf2f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000009-c5425578b3eacdd37b5f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-c5425578b3eacdd37b5f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-10or-0010049003-30bff19851eb7486db91 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000009-7febc9d4e11dc117e156 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000009-7febc9d4e11dc117e156 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000000009-7febc9d4e11dc117e156 | View in MoNA |
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