Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 19:19:38 UTC |
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Update Date | 2016-11-09 01:22:09 UTC |
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Accession Number | CHEM039909 |
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Identification |
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Common Name | CL(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/16:1(9Z)) |
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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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[3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(8E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinate | Generator |
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Chemical Formula | C83H142O17P2 |
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Average Molecular Mass | 1473.980 g/mol |
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Monoisotopic Mass | 1472.972 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | [3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid |
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Traditional Name | 3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy)phosphinic acid |
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SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCC([H])(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC |
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InChI Identifier | InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h9,13,21,23,25,27-28,32-37,40-42,45-46,54,58,77-79,84H,5-8,10-12,14-20,22,24,26,29-31,38-39,43-44,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9+,25-21+,27-23+,32-28-,36-33+,37-34+,40-35+,45-41+,46-42+,58-54+/t77?,78-,79-/m1/s1 |
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InChI Key | NHLLXZNSQVSIFB-FADVNQFISA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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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 | splash10-05n0-0491301011-399d855c24cf8a1879c5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0491201011-83dd2b89d10984b57ca5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1194132110-d588b3511df259cae1e7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ufr-0193100000-684291b1c53b7e8fccbf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fb9-4093100110-a36a9aaba854ab6b5f4a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9062001100-591fdf84a7a67e09630f | 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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