Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 18:22:31 UTC |
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Update Date | 2016-11-09 01:22:07 UTC |
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Accession Number | CHEM039694 |
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Identification |
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Common Name | TG(18:2(9Z,12Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] |
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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-(Hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (14E,17E)-icosa-5,8,11,14,17-pentaenoic acid | Generator |
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Chemical Formula | C57H96O6 |
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Average Molecular Mass | 877.389 g/mol |
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Monoisotopic Mass | 876.721 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2R)-2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate |
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Traditional Name | (2R)-2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate |
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SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(/[H])CC([H])=C([H])CC([H])=C([H])CC([H])=C([H])CCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-30,33,38,41,54H,4-6,8-9,11-15,18,21-24,28,31-32,34-37,39-40,42-53H2,1-3H3/b10-7+,19-16+,20-17+,27-25+,29-26+,33-30+,41-38+/t54-/m1/s1 |
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InChI Key | ABKREXPZUFOPCM-VCMSZLKKSA-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 | splash10-002r-0091022030-83f7d3337687f82685c9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-0092011010-24a5f8c3fb5f8f08ecc4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-0191000210-faf1e2f9a16c299cad0f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0h0r-0092001010-dc4b9152ce225d959795 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0h0r-0093000000-91a4ac36398faef9f1ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pdr-2092000000-67d10a66c612c95350a3 | 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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