Record Information |
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Version | 1.0 |
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Creation Date | 2018-07-17 17:38:57 UTC |
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Update Date | 2020-04-22 15:52:27 UTC |
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MCDB ID | BMDB0062438 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(15:0/22:4(7Z,10Z,13Z,16Z)/22:0) |
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Description | TG(15:0/22:4(7Z,10Z,13Z,16Z)/22:0), also known as tag(15:0/22:4/22:0) or tag(59:4), 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. TG(15:0/22:4(7Z,10Z,13Z,16Z)/22:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | |
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Synonyms | Value | Source |
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1-Pentadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-docosanoyl-glycerol | HMDB | 1-Pentadecanoyl-2-adrenoyl-3-behenoyl-glycerol | HMDB | TAG(15:0/22:4/22:0) | HMDB | TAG(59:4) | HMDB | TG(15:0/22:4/22:0) | HMDB | TG(59:4) | HMDB | Tracylglycerol(15:0/22:4/22:0) | HMDB | Tracylglycerol(59:4) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(15:0/22:4(7Z,10Z,13Z,16Z)/22:0) | Lipid Annotator |
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Chemical Formula | C62H112O6 |
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Average Molecular Weight | 953.572 |
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Monoisotopic Molecular Weight | 952.845891326 |
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IUPAC Name | (2S)-1-(docosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate |
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Traditional Name | (2S)-1-(docosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C62H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,32,34,38,41,59H,4-16,18-19,21-25,27,29-31,33,35-37,39-40,42-58H2,1-3H3/b20-17-,28-26-,34-32-,41-38-/t59-/m0/s1 |
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InChI Key | SEPVTUBBDRBGTC-SJLNYWKTSA-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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Physical Properties |
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State | Solid |
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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 | 22.37 | Extrapolated |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-13 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000009-b8eee12751558e517d20 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-b8eee12751558e517d20 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03k9-0000009403-0407ea4b03a63504ffc2 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00du-0089003002-551b7037ccb83658d0d2 | 2017-10-06 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00du-0089001000-8c4dde6b8a52d0a5095e | 2017-10-06 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0076-4189000000-5fb9cb66e4e2eb17d699 | 2017-10-06 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000009-2dd285dbea915ea4a600 | 2021-09-21 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000009-2dd285dbea915ea4a600 | 2021-09-21 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000000009-2dd285dbea915ea4a600 | 2021-09-21 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1011002039-31345e7f7efa7abfea0e | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0cdj-3004001193-27f570e7f1f95fce4f80 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0239011040-94418a273d5df66c941a | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0045005209-6f7b8d8ea619ea4dbf19 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00pu-0059001000-6e9d6214c923cd07f901 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aou-1059000000-66bb3e64d5ee849a745b | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000009-a112f6375aa859586062 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000009-a112f6375aa859586062 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03k9-0001009403-9e5e43e98419bd992ea4 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-d153cf456e0516217637 | 2021-09-25 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-d153cf456e0516217637 | 2021-09-25 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bdk-0009009909-55ed284d274b8f84e7ae | 2021-09-25 | View Spectrum |
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Concentrations |
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Detected but not Quantified | Not Applicable | | | details |
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External Links |
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HMDB ID | HMDB0043573 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131754693 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]
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