Record Information |
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Version | 1.0 |
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Created at | 2022-05-12 17:06:02 UTC |
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Updated at | 2022-05-12 17:17:57 UTC |
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NP-MRD ID | NP0136923 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Thujene-alpha |
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Description | TG(14:0/20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)), also known as tag(14:0/20:1/20:5) Or tag(54:6), 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(14:0/20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(14:0/20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) can be biosynthesized from DG(14:0/20:1(11Z)/0:0) And eicosapentaenoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. It was first documented in 1997 (PMID: 9034165). In humans, TG(14:0/20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway (PMID: 11413487) (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). |
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Structure | [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24-27,30,32,38,41,54H,4-6,8-9,11-15,17-18,20-23,28-29,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,26-24-,27-25-,32-30-,41-38-/t54-/m0/s1 |
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Synonyms | Value | Source |
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1-Myristoyl-2-eicosenoyl-3-eicosapentaenoyl-glycerol | HMDB | 1-Tetradecanoyl-2-(11-eicosenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol | HMDB | TAG(14:0/20:1/20:5) | HMDB | TAG(54:6) | HMDB | TG(14:0/20:1/20:5) | HMDB | TG(54:6) | HMDB | Tracylglycerol(14:0/20:1/20:5) | HMDB | Tracylglycerol(54:6) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | TG(14:0/20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) | Lipid Annotator |
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Chemical Formula | C57H98O6 |
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Average Mass | 879.4050 Da |
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Monoisotopic Mass | 878.73634 Da |
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IUPAC Name | (2S)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate |
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Traditional Name | (2S)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24-27,30,32,38,41,54H,4-6,8-9,11-15,17-18,20-23,28-29,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,26-24-,27-25-,32-30-,41-38-/t54-/m0/s1 |
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InChI Key | GLOHBCHVPRPNOV-VBMABYCTSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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 | 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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