Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 18:23:45 UTC |
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Update Date | 2016-11-09 01:22:07 UTC |
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Accession Number | CHEM039698 |
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Identification |
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Common Name | TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[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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2-[(11E)-Octadec-11-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoic acid | Generator |
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Chemical Formula | C57H100O6 |
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Average Molecular Mass | 881.421 g/mol |
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Monoisotopic Mass | 880.752 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-[(11E)-octadec-11-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
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Traditional Name | 2-[(11E)-octadec-11-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
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SMILES | [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
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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/h16-17,19-21,24-26,28-29,54H,4-15,18,22-23,27,30-53H2,1-3H3/b19-16+,20-17+,24-21+,28-25+,29-26+ |
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InChI Key | YJBUODNAHDVYLJ-BNWBZLRMSA-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 | 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 | splash10-00ls-0082056190-76f870d6d1a124a5b1d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bj-0094013320-85578cadeb6c7cce8b85 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01w1-0093013420-85fe648fb1e7d6beec17 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-005a-0090043060-f2d659c8380e272c31f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0092033010-d26ec61e5c66c2fe1953 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-1090000000-b0da809bd713589ea850 | 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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