Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 12:46:42 UTC |
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Update Date | 2016-11-09 01:21:51 UTC |
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Accession Number | CHEM038284 |
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Identification |
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Common Name | PE(16:1(9Z)/18:4(6Z,9Z,12Z,15Z)) |
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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-Aminoethoxy)[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(6E)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinate | Generator |
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Chemical Formula | C39H68NO8P |
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Average Molecular Mass | 709.946 g/mol |
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Monoisotopic Mass | 709.468 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2-aminoethoxy)[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid |
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Traditional Name | 2-aminoethoxy((2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propoxy)phosphinic acid |
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SMILES | [H]C(CC)=C([H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(/[H])CCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC)COP(O)(=O)OCCN |
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InChI Identifier | InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,37H,3-4,6,8-10,12,15,19-21,23,25-36,40H2,1-2H3,(H,43,44)/b7-5+,13-11+,16-14+,18-17+,24-22+/t37-/m1/s1 |
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InChI Key | QMXVWGJDDOUIQP-OYGIIXBTSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety 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 | Glycerophospholipids |
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Sub Class | Glycerophosphoethanolamines |
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Direct Parent | Phosphatidylethanolamines |
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Alternative Parents | |
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Substituents | - Diacylglycero-3-phosphoethanolamine
- Phosphoethanolamine
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Amino acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- 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 | splash10-0006-9040200100-a61946cc5863342cf691 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9140001000-791ec0ab381ae5026a79 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9172010000-cf9a20b3cd2f98f2a243 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zg0-1190201100-de662ebda0670f3276e7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fbl-5390100000-d44ddceb19bc71abac31 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-9120000000-cf20cf63861a8cd84831 | 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 | 134761463 |
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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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