Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-06 03:42:17 UTC |
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Update Date | 2020-05-21 16:29:14 UTC |
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BMDB ID | BMDB0074731 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(10:0/13:0/16:0) |
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Description | TG(10:0/13:0/16:0) 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(10:0/13:0/16:0) is made up of one decanoyl(R1), one tridecanoyl(R2), and one hexadecanoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-decanoyl-2-tridecyloyl-3-palmitoyl-glycerol | SMPDB, HMDB | TG(39:0) | SMPDB, HMDB | Tag(10:0/13:0/16:0) | SMPDB, HMDB | Tag(39:0) | SMPDB, HMDB | Triacylglycerol(10:0/13:0/16:0) | SMPDB, HMDB | Triacylglycerol(39:0) | SMPDB, HMDB | Triacylglycerol | SMPDB, HMDB | Triglyceride | SMPDB, HMDB | TG(10:0/13:0/16:0) | SMPDB | 1-animal fats-2-animal fats-3-hexadecanoyl-glycerol | Lipid Annotator, HMDB | TAG(10:0/13:0/16:0) | Lipid Annotator | TG(39:0) | Lipid Annotator | TAG(39:0) | Lipid Annotator | Tracylglycerol(39:0) | Lipid Annotator, HMDB | Triacylglycerol | Lipid Annotator | 1-decanoic acid-2-tridecyloyl-3-palmitoyl-glycerol | Lipid Annotator, HMDB | Tracylglycerol(10:0/13:0/16:0) | Lipid Annotator, HMDB |
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Chemical Formula | C42H80O6 |
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Average Molecular Weight | 681.096 |
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Monoisotopic Molecular Weight | 680.595490296 |
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IUPAC Name | (2S)-3-(decanoyloxy)-2-(tridecanoyloxy)propyl hexadecanoate |
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Traditional Name | (2S)-3-(decanoyloxy)-2-(tridecanoyloxy)propyl hexadecanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C42H80O6/c1-4-7-10-13-16-18-20-21-22-24-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-25-15-12-9-6-3)48-42(45)36-33-30-27-23-19-17-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m0/s1 |
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InChI Key | QWTSHVFSLHSJMU-KDXMTYKHSA-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 | |
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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, Negative | splash10-004i-0360419000-255ea0565c4943d3a8ca | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0c0c-0390100000-ffa08683beca88ebe59e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-1790100000-cbab6f80bc48af932429 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000009000-a44bb5f42de5a1ae200e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000009000-a44bb5f42de5a1ae200e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0be9-0000943000-1a97140d621f91ba1375 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000900-695da9e0d66dd1f66a59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000900-695da9e0d66dd1f66a59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0000000900-695da9e0d66dd1f66a59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-1500209000-f8f02a0eaf74186cfe3f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03l1-7910345000-f5c33e3542e505f740fe | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-4791000000-f6f53ee82738872b5827 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000009000-9396795dbc2df771836f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000009000-9396795dbc2df771836f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0arr-0100943000-727a743574ae7e13d40d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000009000-63ad216e53297c6978a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000009000-63ad216e53297c6978a6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ki-0090999000-ccd6a8fb54c3ed8838b6 | View in MoNA |
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