Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-26 03:26:59 UTC |
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Update Date | 2020-05-21 16:27:29 UTC |
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BMDB ID | BMDB0102331 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(14:1(9Z)/22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)) |
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Description | TG(14:1(9Z)/22:2(13Z,16Z)/22:5(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(14:1(9Z)/22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 9Z-tetradecenoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-(9Z-Tetradecenoyl)-2-(13Z,16Z-docosadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol | HMDB | 1-Myristoleoyl-2-docosadienoyl-3-docosapentaenoyl-glycerol | HMDB | TAG(14:1/22:2/22:5) | HMDB | TAG(58:8) | HMDB | TG(14:1/22:2/22:5) | HMDB | TG(58:8) | HMDB | Tracylglycerol(14:1/22:2/22:5) | HMDB | Tracylglycerol(58:8) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(14:1(9Z)/22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)) | Lipid Annotator |
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Chemical Formula | C61H102O6 |
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Average Molecular Weight | 931.481 |
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Monoisotopic Molecular Weight | 930.767641004 |
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IUPAC Name | (2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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Traditional Name | (2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,24-27,30,32,36,39,58H,4-6,8-9,11-14,21-23,28-29,31,33-35,37-38,40-57H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,39-36-/t58-/m0/s1 |
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InChI Key | PEIYYGBKBMSDKA-GHUQQYNFSA-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 | splash10-0002-0000000009-35961a8f6af82a64dfa3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000009-35961a8f6af82a64dfa3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9t-0000099907-cf2abde428185539a7a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0079011002-a51a1bfdf1358543ff72 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0089000000-49fe4c95953abd90f9f7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-4189000000-9c7883eb05c511c61bb4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000009-205f71faed60a8ca4eed | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000009-205f71faed60a8ca4eed | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pc2-0013099907-55a3809122f343df0f8f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-4104042189-60ffc446f053c68cdcb3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4119000041-11ae586acc1cb466f025 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1219000000-2de064b05c409d793f49 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0097051106-58edf31d7802ee172c59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02t9-0049000000-dd8bc7aaa866af64b2b9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-07fr-1039000010-17d558472bd6138cb545 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000009-c0cc6ba34b1184631b59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000009-c0cc6ba34b1184631b59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0000000009-c0cc6ba34b1184631b59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000009-64e76da63519dacaf571 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000009-64e76da63519dacaf571 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gw0-0009009909-4fbaf0b8e20d5a54c521 | View in MoNA |
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