Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-26 02:56:49 UTC |
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Update Date | 2020-05-21 16:27:25 UTC |
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BMDB ID | BMDB0101959 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | TG(14:1(9Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z)) |
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Description | TG(14:1(9Z)/16:0/22:5(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)/16:0/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 9Z-tetradecenoyl(R1), one hexadecanoyl(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-hexadecanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol | HMDB | 1-Myristoleoyl-2-palmitoyl-3-docosapentaenoyl-glycerol | HMDB | TAG(14:1/16:0/22:5) | HMDB | TAG(52:6) | HMDB | TG(14:1/16:0/22:5) | HMDB | TG(52:6) | HMDB | Tracylglycerol(14:1/16:0/22:5) | HMDB | Tracylglycerol(52:6) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(14:1(9Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z)) | Lipid Annotator |
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Chemical Formula | C55H94O6 |
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Average Molecular Weight | 851.351 |
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Monoisotopic Molecular Weight | 850.705040747 |
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IUPAC Name | (2S)-2-(hexadecanoyloxy)-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-(hexadecanoyloxy)-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)CCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,31,33,52H,4-6,8-9,11-14,17,20-23,26,29-30,32,34-51H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,28-27-,33-31-/t52-/m0/s1 |
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InChI Key | XQRYNXSLFUMURJ-RIUZDWRDSA-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 | splash10-014i-0000000090-f6cbb89aa123848060b2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000000090-f6cbb89aa123848060b2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fot-0000094030-b411aee0f2a3d169d5d2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-06vi-0096011010-5f064aa846485d5a79c6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0096000000-c0e3f757b1b2a86c9f95 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-2094000000-9fcbe8c2bdc7b9c2f842 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-c0a16f6c5dcab04a6cfa | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-c0a16f6c5dcab04a6cfa | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0000000090-c0a16f6c5dcab04a6cfa | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00mk-0092031040-ce6587e5fd3d076a80e4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0092000000-4aec07444f8320e941f9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a7i-2094000100-d4a4a0e9cb6eddc24cf1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000090-b6a7316c61170062865e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000090-b6a7316c61170062865e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-14k0-0004009040-70cd6702db788ad1d14a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-4250042590-e96103ae2d29b7a8e3f0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-7372000940-29b72246957a5deb9fc8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0019-2398000100-63823da8af6628bf1808 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000000090-00dd5e445575e3e64fa4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000000090-00dd5e445575e3e64fa4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fot-0010094030-35ff24f9ce7a9cada38b | View in MoNA |
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