Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 18:07:46 UTC |
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Update Date | 2016-11-09 01:22:06 UTC |
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Accession Number | CHEM039637 |
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Identification |
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Common Name | TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3] |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(2R)-2,3-Bis(hexadecanoyloxy)propyl (4E,7E,10Z,13E,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoic acid | Generator |
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Chemical Formula | C57H98O6 |
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Average Molecular Mass | 879.405 g/mol |
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Monoisotopic Mass | 878.736 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2R)-2,3-bis(hexadecanoyloxy)propyl (4E,7E,10Z,13E,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoate |
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Traditional Name | (2R)-2,3-bis(hexadecanoyloxy)propyl (4E,7E,10Z,13E,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoate |
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SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,20-24,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7+,19-16-,26-25+,29-28-,35-33+,44-41+/t54-/m1/s1 |
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InChI Key | GNADFLWMYUNMMR-OPZOEQNYSA-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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03mr-0086039060-15848ae10ee54ad0432d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dr-0095013220-f1cf8c3bf902559eb94e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dr-0394002520-e879354d27ff0c38cc8b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a70-0098003020-dd60d1c15dad2b4c81c3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-0097001000-ddbb4d061c69ae31e7af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2095000000-2786f438b5584f157beb | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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