Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:08:44 UTC |
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Update Date | 2016-11-09 01:18:01 UTC |
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Accession Number | CHEM025108 |
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Identification |
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Common Name | Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate |
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Class | Small Molecule |
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Description | Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate is found in fats and oils. Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate 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-octadecanoic acid | Generator | 9,12-Octadecadienoic acid 2-[(1-oxooctadecyl)oxy]-1,3-propanediyl ester | HMDB | a,A'-dilinoleostearin | HMDB | 3-[(9E,12E)-Octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoic acid | Generator |
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Chemical Formula | C57H102O6 |
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Average Molecular Mass | 883.416 g/mol |
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Monoisotopic Mass | 882.768 g/mol |
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CAS Registry Number | 2190-18-3 |
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IUPAC Name | 3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate |
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Traditional Name | 3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate |
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SMILES | CCCCCCCCCCCCCCCCCC(=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/C57H102O6/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/h16-17,19-20,25-26,28-29,54H,4-15,18,21-24,27,30-53H2,1-3H3/b19-16+,20-17+,28-25+,29-26+ |
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InChI Key | FGNXNKQAEKNDNA-LQHMVQCRSA-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 | splash10-0udi-0000000009-bab45005b699dac59464 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000009-bab45005b699dac59464 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uea-0000099061-0db2661def9f5d6e820b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-053r-4051013690-3907bb1b1a83a7ddab79 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2391001220-38c952aacfe6bd194aea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01bc-0981004330-307fb007e74297d7f1c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000009-e1fb01133d4439a07b23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000009-e1fb01133d4439a07b23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uea-0030099061-16a21c9efe6daeeb9e73 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0043055090-86c78e2a5847428ee31b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0094022010-16817927296db8f7532c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0059-0089013000-1de1bb5ec8bb62b00369 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000090-b856168ca2272824458b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000090-b856168ca2272824458b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-0090004040-c81bad375376247c31bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000000009-dfe375dc27fc9d778fd4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000000009-dfe375dc27fc9d778fd4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0000000009-dfe375dc27fc9d778fd4 | 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 | HMDB0031114 |
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FooDB ID | FDB003122 |
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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 | 30776884 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 15607292 |
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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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