Record Information |
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Version | 1.0 |
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Creation Date | 2018-08-29 17:14:14 UTC |
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Update Date | 2020-06-04 20:18:03 UTC |
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MCDB ID | BMDB0062942 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | TG(12:0/20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] |
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Description | TG(12:0/20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] 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(12:0/20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(12:0/20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Value | Source |
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(2S)-3-(Dodecanoyloxy)-2-[(11Z)-icos-11-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid | Generator |
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Chemical Formula | C57H98O6 |
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Average Molecular Weight | 879.405 |
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Monoisotopic Molecular Weight | 878.736340876 |
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IUPAC Name | (2S)-3-(dodecanoyloxy)-2-[(11Z)-icos-11-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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Traditional Name | (2S)-3-(dodecanoyloxy)-2-[(11Z)-icos-11-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\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/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23-26,28,30,33,35,54H,4-6,8-9,11-15,17-18,20-22,27,29,31-32,34,36-53H2,1-3H3/b10-7-,19-16-,25-23-,26-24-,30-28-,35-33-/t54-/m0/s1 |
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InChI Key | ISSDVCAZGDNZNW-XZZXKDSRSA-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 | 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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| Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03fu-0598072060-42f58002a8ff4d64b6ab | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08gl-0495021120-fcda4ae36c47435e6c6c | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06s6-0392000210-6a68b9e68382bac70f24 | 2019-02-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01u1-0719020020-4f2a9e8d2e5a6d855fe1 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01rt-0829010000-0592fed4767c7297ea83 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6v-4749000000-4e84c1939ba005944fea | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000090-5099cbb5f7bc6957ba4b | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000090-5099cbb5f7bc6957ba4b | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0080-0009099090-88de0db58809de02cfda | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000009-cfe884cde7363d5f41ad | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000009-cfe884cde7363d5f41ad | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0000000009-cfe884cde7363d5f41ad | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000090-b1fb8423285a4927f1c6 | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-b1fb8423285a4927f1c6 | 2021-10-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00os-0000094030-756c8f1fe2db5d7a7f96 | 2021-10-22 | View Spectrum |
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Concentrations |
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Detected and Quantified | 7.5 +/- 0.3 uM | | | details | Detected and Quantified | 20 +/- 1 uM | | | details | Detected and Quantified | 89 +/- 4 uM | | | details | Detected and Quantified | 0.26 +/- 0.02 uM | | | details |
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External Links |
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HMDB ID | HMDB0304738 |
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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 | 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 | - 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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