Record Information |
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Version | 1.0 |
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Creation Date | 2020-03-04 23:02:14 UTC |
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Update Date | 2020-05-21 16:29:24 UTC |
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BMDB ID | BMDB0071892 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(i-22:0/12:0/13:0) |
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Description | TG(i-22:0/12:0/13:0) 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(i-22:0/12:0/13:0) is made up of one 20-methylheneicosanoyl(R1), one dodecanoyl(R2), and one tridecanoyl(R3). |
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Structure | |
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Synonyms | Value | Source |
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1-isodocosanoyl-2-lauroyl-3-tridecyloyl-glycerol | SMPDB, HMDB | TG(i-22:0/12:0/13:0) | SMPDB | TG(47:0) | SMPDB, HMDB | Tag(i-22:0/12:0/13:0) | SMPDB, HMDB | Tag(47:0) | SMPDB, HMDB | Triacylglycerol(i-22:0/12:0/13:0) | SMPDB, HMDB | Triacylglycerol(47:0) | SMPDB, HMDB | Triacylglycerol | SMPDB, HMDB | Triglyceride | SMPDB, HMDB | 1-isodocosanoyl-2-dodecanoyl-3-animal fats-glycerol | Lipid Annotator, HMDB | 1-isodocosanoyl-2-dodecanoyl-3-tridecyloyl-glycerol | Lipid Annotator, HMDB | Tracylglycerol(47:0) | Lipid Annotator, HMDB | Tracylglycerol(i-22:0/12:0/13:0) | Lipid Annotator, HMDB |
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Chemical Formula | C50H96O6 |
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Average Molecular Weight | 793.312 |
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Monoisotopic Molecular Weight | 792.720690811 |
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IUPAC Name | (2R)-2-(dodecanoyloxy)-3-(tridecanoyloxy)propyl 20-methylhenicosanoate |
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Traditional Name | (2R)-2-(dodecanoyloxy)-3-(tridecanoyloxy)propyl 20-methylhenicosanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC |
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InChI Identifier | InChI=1S/C50H96O6/c1-5-7-9-11-13-15-26-29-33-37-41-48(51)54-44-47(56-50(53)43-39-35-31-24-14-12-10-8-6-2)45-55-49(52)42-38-34-30-27-23-21-19-17-16-18-20-22-25-28-32-36-40-46(3)4/h46-47H,5-45H2,1-4H3/t47-/m1/s1 |
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InChI Key | SIWQTNKTKBHJGB-QZNUWAOFSA-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 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 | splash10-009y-0946251700-a3b17e6fb3799815e318 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ea-0944011200-60a1632ef21b2412466b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aba-3932003300-55f5a3e2533837ece92b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01vw-0859021200-4d11f4b002019c4f50a9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01w1-0589000000-eef82ad7951623b6f812 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01p2-4955000000-e7211dc19be3ba353e59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000900-7135ed273ab6a5df200f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000900-7135ed273ab6a5df200f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0004090400-b55f2067cc38a57a6ce3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0143141900-17541de8bded76226bfd | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0293010000-c9e2e1692b27e27d8e1e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06tr-1695010000-b914fe56051fa838e1f5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-3400010900-32a28287b246e6ad1b1e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05cr-9500021500-b9e7b601db92b070165d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-7943002000-175fda65fe3b3a18ac66 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-88f56269f59b652c7112 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000090-88f56269f59b652c7112 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f96-0100490300-c050edcfff1a900dec8e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000000090-3618b927ca280008090b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000000090-3618b927ca280008090b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000000090-3618b927ca280008090b | View in MoNA |
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