| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 09:47:43 UTC |
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| Update Date | 2016-11-09 01:21:40 UTC |
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| Accession Number | CHEM037319 |
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| Identification |
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| Common Name | PC(16:0/P-18:1(9Z)) |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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 | C42H82NO7P |
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| Average Molecular Mass | 744.092 g/mol |
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| Monoisotopic Mass | 743.583 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2-{[3-(hexadecanoyloxy)-2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[3-(hexadecanoyloxy)-2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| SMILES | [H]\C(CCCCCCCC)=C(\[H])CCCCCC\C([H])=C(/[H])OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,34,37,41H,6-19,22-33,35-36,38-40H2,1-5H3/b21-20+,37-34+ |
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| InChI Key | UQCSRPHVLJIYTA-JQKYFHHISA-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-9150321300-bfa0b0d66d98c86d4df5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000j-5392111000-0253a748c5b6a790fe62 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000j-7092022000-a87432f87dbd08b23303 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052u-0090000300-3548b41d69cb2daf1a65 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0090001000-9cc90ecdf4f3ac6078e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-3090000000-6bc92a24d27f578d49a0 | 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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