Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-26 13:11:55 UTC |
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Update Date | 2020-04-22 20:21:02 UTC |
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BMDB ID | BMDB0109523 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) |
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Description | TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/22:6(4Z,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(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol | HMDB | 1-Docosapentaenoyl-2-stearidonoyl-3-docosahexaenoyl-glycerol | HMDB | TAG(22:5/18:4/22:6) | HMDB | TAG(62:15) | HMDB | TG(22:5/18:4/22:6) | HMDB | TG(62:15) | HMDB | Tracylglycerol(22:5/18:4/22:6) | HMDB | Tracylglycerol(62:15) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) | Lipid Annotator |
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Chemical Formula | C65H96O6 |
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Average Molecular Weight | 973.477 |
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Monoisotopic Molecular Weight | 972.720690811 |
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IUPAC Name | (2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate |
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Traditional Name | (2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate |
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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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
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InChI Identifier | InChI=1S/C65H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,39-40,42-44,47-48,51,62H,4-6,13-15,22-24,30-31,37-38,41,45-46,49-50,52-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-,47-44-,51-48-/t62-/m1/s1 |
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InChI Key | YNVIIYXTCLJBMX-GUAQHENPSA-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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000009-3a6e09738b2c6fc1f6ef | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000009-3a6e09738b2c6fc1f6ef | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-0000009002-3573be2bf4e22efe692a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-0039002102-7e9d7a884991f69bed47 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0029000000-9521fbfe3fbf580f4128 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2069000000-b27cc3343bcf4d04f029 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-1002024069-f68122d7c310f15e65f1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05o4-0122000095-c8e3616755be04084ce3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01t9-0129001064-b5149d572c79d0955897 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000009-8235ab289902f6356ac9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000009-8235ab289902f6356ac9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-0001009002-d5048a37fe6cca6a13d3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01dl-0019005002-22e2504e54261243bba8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0019001000-760b4c2dd5cb968448b5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0690-2029000000-f32f616096fac3634d91 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000009-c2f9c9755c8adf2cd061 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000009-c2f9c9755c8adf2cd061 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uik-0009009909-b2c8ab6ffd2811badb15 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000009-bb2359101388c8f4ab9c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000009-bb2359101388c8f4ab9c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000000009-bb2359101388c8f4ab9c | View in MoNA |
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