Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:17:50 UTC |
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Update Date | 2016-11-09 01:22:26 UTC |
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Accession Number | CHEM041255 |
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Identification |
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Common Name | PC(o-24:0/18:3(9Z,12Z,15Z)) |
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Class | Small Molecule |
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Description | |
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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 | Value | Source |
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1-Lignoceryl-2-a-linolenoyl-sn-glycero-3-phosphocholine | HMDB | 1-Lignoceryl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine | HMDB | Gpcho(24:0/18:3) | HMDB | Gpcho(24:0/18:3n3) | HMDB | Gpcho(24:0/18:3W3) | HMDB | Gpcho(42:3) | HMDB | Lecithin | HMDB | PC Ae C42:3 | HMDB | PC(24:0/18:3) | HMDB | PC(24:0/18:3n3) | HMDB | PC(24:0/18:3W3) | HMDB | PC(42:3) | HMDB | PC(O-42:3) | HMDB | Phosphatidylcholine(24:0/18:3) | HMDB | Phosphatidylcholine(24:0/18:3n3) | HMDB | Phosphatidylcholine(24:0/18:3W3) | HMDB | Phosphatidylcholine(42:3) | HMDB | 1-Tetracosanyl-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phosphocholine | HMDB | PC(o-24:0/18:3(9Z,12Z,15Z)) | Lipid Annotator |
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Chemical Formula | C50H96NO7P |
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Average Molecular Mass | 854.274 g/mol |
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Monoisotopic Mass | 853.692 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(tetracosyloxy)propyl phosphonato]oxy}ethyl)azanium |
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Traditional Name | trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(tetracosyloxy)propyl phosphonato]oxy}ethyl)azanium |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
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InChI Identifier | InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29,49H,6-8,10,12-14,16,18-20,22-28,30-48H2,1-5H3/b11-9-,17-15-,29-21-/t49-/m1/s1 |
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InChI Key | NIIFWBWRLRQUHB-LSTCNRAPSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-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-alkyl,2-acylglycero-3-phosphocholines |
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Alternative Parents | |
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Substituents | - 1-alkyl,2-acylglycero-3-phosphocholine
- Phosphocholine
- Fatty acid ester
- Dialkyl phosphate
- Glycerol ether
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Fatty acyl
- Alkyl phosphate
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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-9152032130-4e22323819d2c39faefe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-6397122110-9bff0124d0e5528c7127 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-9065202100-a48b5ac5fda07976f876 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ufr-0082000390-2a28c2ce5697dc36b799 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fba-2075110920-86f755c8eb5d4a8d2466 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-5093100000-95c45bb3b0b3f3be68d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000000090-e853a3638bcff17c07ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0051002290-4159f50e4fe1a2f5f933 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-5094210000-0b3c0c9abcc355cda0d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000090-3e6a9355af2acd596ebe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000090-3e6a9355af2acd596ebe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-1900061160-669733c4b1d44c4b1b5d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000000090-fa683c998cacc001940f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000000090-fa683c998cacc001940f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0060120190-88d6de679a2bb0f44d1d | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0013459 |
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FooDB ID | FDB029459 |
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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 | 89994 |
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PubChem Compound ID | 53481773 |
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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 | |
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