Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 08:06:10 UTC |
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Update Date | 2016-11-09 01:21:33 UTC |
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Accession Number | CHEM036687 |
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Identification |
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Common Name | DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) |
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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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(2S)-1-Hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoic acid | Generator |
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Chemical Formula | C39H60O5 |
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Average Molecular Mass | 608.904 g/mol |
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Monoisotopic Mass | 608.444 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate |
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Traditional Name | (2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate |
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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])CCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC |
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InChI Identifier | InChI=1S/C39H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37,40H,3-4,9-10,15-16,21-22,27-36H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+/t37-/m0/s1 |
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InChI Key | ZXBDMMYPYQQALX-ACBNZMLUSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Diradylglycerol
- Diacylglycerol
- 1,2-acyl-sn-glycerol
- Glycerolipid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | splash10-0a59-1059033000-f6724fe733e050d6ea29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0api-3098540000-f14bac8e78047c24ee89 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-067i-2095530000-cd410c12756bd36f1500 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0094003000-2b32182bf58d1c510f85 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-1093000000-fc5622400b2027de48ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-2091000000-1bea11d9390fd3464c16 | 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 | 134785906 |
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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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