| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 10:38:33 UTC |
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| Update Date | 2016-11-09 01:21:43 UTC |
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| Accession Number | CHEM037613 |
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| Identification |
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| Common Name | PC(20:0/P-18:1(11Z)) |
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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 | Not Available |
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| Chemical Formula | C46H90NO7P |
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| Average Molecular Mass | 800.200 g/mol |
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| Monoisotopic Mass | 799.645 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2-{[3-(icosanoyloxy)-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[3-(icosanoyloxy)-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| SMILES | [H]\C(CCCCCC)=C(\[H])CCCCCCCC\C([H])=C(/[H])OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19,38,41,45H,6-16,18,20-37,39-40,42-44H2,1-5H3/b19-17+,41-38+ |
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| InChI Key | IPQVMJPVAWGSJA-OFDIIYGDSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1-acyl,2-(1z-alkenyl)-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O1-position, and one 1Z-alkenyl chain attached through an ether linkage at the O2-position. |
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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 | Glycerophosphocholines |
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| Direct Parent | 1-acyl,2-(1Z-alkenyl)-glycerophosphocholines |
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| Alternative Parents | |
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| Substituents | - 1-acyl,2-(1z-alkenyl)-glycerophosphocholine
- Phosphocholine
- Glycerol vinyl ether
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- 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 | splash10-000i-9051212120-e39bde11f3f600a06326 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-5293002100-55a64a3797f10594ad6e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000b-9084004200-8f206e1bcfc4ad50d141 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dm-0097000600-e24446e3c6da7b8d56b8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-0089001200-a474038a5b64d337229a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0403-4094200000-a66d75dc2fa2be88fe97 | 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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