Record Information |
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Version | 1.0 |
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Creation Date | 2016-10-03 18:07:13 UTC |
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Update Date | 2020-06-04 20:26:10 UTC |
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MCDB ID | BMDB0010460 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] |
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Description | TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] 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. Thus, TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] can be biosynthesized from DG(18:1(9Z)/18:1(9Z)/0:0) and alpha-linolenoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In cattle, TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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1-alpha-linolenoyl-2-oleoyl-3-oleoyl-glycerol | SMPDB | TG(18:3/18:1/18:1) | SMPDB | TG(18:3n3/18:1n9/18:1n9) | SMPDB | TG(18:3w3/18:1w9/18:1w9) | SMPDB | TG(54:5) | SMPDB, HMDB | Tag(18:3(9Z,12Z,15Z)/18:1(9Z)/18:1(9Z)) | SMPDB | Tag(18:3/18:1/18:1) | SMPDB | Tag(18:3n3/18:1n9/18:1n9) | SMPDB | Tag(18:3w3/18:1w9/18:1w9) | SMPDB | Tag(54:5) | SMPDB, HMDB | Triacylglycerol(18:3(9Z,12Z,15Z)/18:1(9Z)/18:1(9Z)) | SMPDB | Triacylglycerol(18:3/18:1/18:1) | SMPDB | Triacylglycerol(18:3n3/18:1n9/18:1n9) | SMPDB | Triacylglycerol(18:3w3/18:1w9/18:1w9) | SMPDB | Triacylglycerol(54:5) | SMPDB | Triacylglycerol | SMPDB, HMDB | Triglyceride | SMPDB, HMDB | TG(18:3(9Z,12Z,15Z)/18:1(9Z)/18:1(9Z)) | SMPDB | 1-Oleoyl-2-oleoyl-3-a-linolenoyl-glycerol | HMDB | 1-Oleoyl-2-oleoyl-3-alpha-linolenoyl-glycerol | HMDB | TAG(18:1/18:1/18:3) | HMDB | TAG(18:1n9/18:1n9/18:3n3) | HMDB | TAG(18:1W9/18:1W9/18:3W3) | HMDB | TG(18:1/18:1/18:3) | HMDB | TG(18:1n9/18:1n9/18:3n3) | HMDB | TG(18:1W9/18:1W9/18:3W3) | HMDB | Tracylglycerol(18:1/18:1/18:3) | HMDB | Tracylglycerol(18:1n9/18:1n9/18:3n3) | HMDB | Tracylglycerol(18:1W9/18:1W9/18:3W3) | HMDB | Tracylglycerol(54:5) | HMDB |
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Chemical Formula | C57H100O6 |
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Average Molecular Weight | 881.4003 |
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Monoisotopic Molecular Weight | 880.751990932 |
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IUPAC Name | (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
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Traditional Name | (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-30,54H,4-6,8-9,11-15,17-18,20-24,31-53H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-/t54-/m0/s1 |
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InChI Key | OEJXMJPFOHYSIU-GRLFFVHSSA-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
- Octadecanoid
- 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 | |
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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 | Not Available | Not Available |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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Concentrations |
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Detected and Quantified | 39 +/- 3 uM | | | details | Detected and Quantified | 91 +/- 3 uM | | | details | Detected and Quantified | 314 +/- 11 uM | | | details | Detected and Quantified | 1.3 +/- 0.1 uM | | | details |
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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB094591 |
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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 | Not Available |
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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 ]
- A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
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