Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:08:53 UTC |
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Update Date | 2016-11-09 01:18:01 UTC |
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Accession Number | CHEM025112 |
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Identification |
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Common Name | Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate |
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Class | Small Molecule |
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Description | Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate is found in fats and oils. Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate is a minor component of sunflower and other vegetable oil |
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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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Glycerol 1,3-di-(9Z,12Z-octadecadienoic acid) 2-hexadecanoic acid | Generator | 4-chloro-5,6-Dihydroxy-indole-1-sulfonate | HMDB | 9,12-Octadecadienoic acid 2-[(1-oxohexadecyl)oxy]-1,3-propanediyl ester | HMDB | a,A'-dilinoleopalmitin | HMDB | Berulide | HMDB | Glycerol 2-hexadecanoate 1,3-di-(9Z,12Z-octadecadienoate) | HMDB | 2-(Hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoic acid | Generator |
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Chemical Formula | C55H98O6 |
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Average Molecular Mass | 855.363 g/mol |
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Monoisotopic Mass | 854.736 g/mol |
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CAS Registry Number | 2190-16-1 |
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IUPAC Name | 2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
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Traditional Name | 2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
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SMILES | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC |
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InChI Identifier | InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+ |
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InChI Key | KRVYYALDCAWYEF-OZBINYCYSA-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 | splash10-00di-0000000090-6208a1c55097185c43bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-6208a1c55097185c43bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056t-0000090030-d466754a843bc8ea040c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-59539dfb428f41ddecf8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000090-59539dfb428f41ddecf8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ei-0090040040-0873ab973c67001a1d7c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-3141040690-fdc9b5037a7bc88e175d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-059i-3391020420-110ff3a246007f81a615 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01xx-2983030210-f0778469b56ca33a88cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000090-336a6e861e77b5821f30 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000090-336a6e861e77b5821f30 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0000000090-336a6e861e77b5821f30 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0052072090-e943a4980496af2229af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-0094051020-390942172386ccdb50bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-1095011000-6784fcb643321037e0ac | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-41f870198c6bd847264f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-41f870198c6bd847264f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056t-0010090030-64bcc15b4144f2bc2084 | 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 | HMDB0031118 |
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FooDB ID | FDB003127 |
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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 | 30776885 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 15607289 |
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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 | |
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