| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-04 19:35:48 UTC |
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| Update Date | 2020-04-22 16:23:37 UTC |
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| BMDB ID | BMDB0068300 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | TG(a-21:0/10:0/i-20:0)[rac] |
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| Description | TG(a-21:0/10:0/i-20:0) 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(a-21:0/10:0/i-20:0) is made up of one 18-methyleicosanoyl(R1), one decanoyl(R2), and one 18-methylnonadecanoyl(R3). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1-anteisoheneicosanoyl-2-decanoyl-3-isoeicosanoyl-glycerol | SMPDB, HMDB | | TG(a-21:0/10:0/i-20:0) | SMPDB, HMDB | | TG(51:0) | SMPDB, HMDB | | Tag(a-21:0/10:0/i-20:0) | SMPDB, HMDB | | Tag(51:0) | SMPDB, HMDB | | Triacylglycerol(a-21:0/10:0/i-20:0) | SMPDB, HMDB | | Triacylglycerol(51:0) | SMPDB, HMDB | | Triacylglycerol | SMPDB, HMDB | | Triglyceride | SMPDB, HMDB | | 1-anteisoheneicosanoyl-2-animal fats-3-isoeicosanoyl-glycerol | Lipid Annotator, HMDB | | Tracylglycerol(51:0) | Lipid Annotator, HMDB | | Tracylglycerol(a-21:0/10:0/i-20:0) | Lipid Annotator, HMDB | | TG(a-21:0/10:0/i-20:0)[rac] | Lipid Annotator | | 1-anteisoheneicosanoyl-2-decanoic acid-3-isoeicosanoyl-glycerol | Lipid Annotator, HMDB |
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| Chemical Formula | C54H104O6 |
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| Average Molecular Weight | 849.42 |
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| Monoisotopic Molecular Weight | 848.783291069 |
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| IUPAC Name | (2R)-2-(decanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate |
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| Traditional Name | (2R)-2-(decanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC |
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| InChI Identifier | InChI=1S/C54H104O6/c1-6-8-9-10-27-36-41-46-54(57)60-51(47-58-52(55)44-39-34-30-25-21-17-13-11-15-19-23-28-32-37-42-49(3)4)48-59-53(56)45-40-35-31-26-22-18-14-12-16-20-24-29-33-38-43-50(5)7-2/h49-51H,6-48H2,1-5H3/t50?,51-/m1/s1 |
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| InChI Key | YSQPKZTYWCKNQB-HUWKAXHXSA-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, Positive | splash10-014i-0000000090-1106c63e15e17379080a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000000090-1106c63e15e17379080a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ij-0000094030-58ae56d7cc15c2bf6f95 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-06vl-0229001010-57d3d1bddfa72012e110 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08i3-0139000000-ba1522a5299789b2f358 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0c2c-3439000000-a8a37b3c47a476d7445a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000090-5410c14454c61279c57a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000090-5410c14454c61279c57a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-0009099090-629ec00dcc94c66c8a0f | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000000090-f995cfd7a13a01e49dc2 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000000090-f995cfd7a13a01e49dc2 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ij-0000094030-6aca1a97a95dc0398caa | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0116042090-368a6d432629a2595efd | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0719020010-f79e78470520f392f530 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bvj-1419010000-7effe9def7238bd72a05 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-365a203151f322c3d027 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-365a203151f322c3d027 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0000000090-365a203151f322c3d027 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-4520022190-cd6d34921050982f2fc5 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9501011110-e71507ed6450d5c0eaa4 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-8958001000-fbf373413a8db1a1b6bc | View in MoNA |
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