Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 10:21:48 UTC |
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Update Date | 2016-11-09 01:21:42 UTC |
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Accession Number | CHEM037515 |
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Identification |
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Common Name | PC(18:3(6Z,9Z,12Z)/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 | C44H80NO7P |
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Average Molecular Mass | 766.098 g/mol |
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Monoisotopic Mass | 765.567 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | trimethyl[2-({2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium |
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Traditional Name | trimethyl[2-({2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium |
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SMILES | [H]\C(CCCCCCCC)=C(\[H])CCCCCC\C([H])=C(/[H])OC(COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
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InChI Identifier | InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,36,39,43H,6-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15+,22-20+,23-21+,29-27+,39-36+ |
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InChI Key | KNUHCOXKVDQBIW-QNNXIGLRSA-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-9030241300-189d626cc043521a3e70 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001a-9485153100-851452a75424a8832712 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053b-8094032000-a40dc7205d58b0a82b8a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-0090001400-385ce74e4cd4a82d09c1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090001000-f567bbd1aa19bbb098a0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2090100000-285f3033d7266fac22a2 | 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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