Record Information |
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Version | 1.0 |
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Creation Date | 2016-10-03 17:27:01 UTC |
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Update Date | 2020-06-04 19:27:24 UTC |
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MCDB ID | BMDB0008689 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) |
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Description | PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0), also known as gpcho(22:5/14:0) or phosphatidylcholine(22:5/14:0), belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Thus, PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) is considered to be a glycerophosphocholine lipid molecule. PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) exists in all eukaryotes, ranging from yeast to humans. |
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Structure | |
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Synonyms | Value | Source |
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1-Docosapentaenoyl-2-myristoyl-sn-glycero-3-phosphocholine | HMDB | GPCho(22:5/14:0) | HMDB | Phosphatidylcholine(22:5/14:0) | HMDB | GPCho(36:5) | HMDB | Phosphatidylcholine(36:5) | HMDB | Lecithin | HMDB | PC(36:5) | HMDB | 1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine | HMDB | PC(22:5/14:0) | HMDB | PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) | Lipid Annotator |
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Chemical Formula | C44H78NO8P |
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Average Molecular Weight | 780.0658 |
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Monoisotopic Molecular Weight | 779.546504989 |
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IUPAC Name | (2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium |
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Traditional Name | lecithin |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C |
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InChI Identifier | InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,42H,6-7,9,11-13,15,17-18,21,24,26,28-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1 |
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InChI Key | LPZVTJRCWZIDNE-DYPKKMQZSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. |
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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 | Phosphatidylcholines |
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Alternative Parents | |
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Substituents | - Diacylglycero-3-phosphocholine
- Phosphocholine
- Fatty acid ester
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Organic salt
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03ei-9164141300-c6b7973d43284043c79b | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6696030100-f83a7786f8b29e132458 | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9356020100-a0b73d7700f6696c10e6 | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0049000300-d96acf423d707d048722 | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0029001000-646ec9606375a48cba0b | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-7297100000-4bb596136a302cdb97f6 | 2017-09-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000090-d1fecbe733b4fab2e6fb | 2021-09-21 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0011000090-63cbf52d035bcf4b7043 | 2021-09-21 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-0099000090-e7a83072a8b00fcc7e8c | 2021-09-21 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000090-be732a4aa7f691f68131 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000000190-37d5d9b145362a874a18 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-0900449110-a86a54619f09a4ddbc6e | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000000900-11abb7219d74a5a60a04 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0600000900-8b887b2cddb30aa5f84a | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ff0-1900230300-06c6720b1d231f99f823 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000000900-25c4661954b0b3cebe27 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0036030900-37775c34fc06db335271 | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-6397500000-79c3a4ac9613b43e9c5d | 2021-09-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000900-82395bc23558c5e73383 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000000900-d73ebce581a3424e67e3 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zi1-0202649400-7477ed35d87f5516786a | 2021-09-24 | View Spectrum |
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Concentrations |
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Detected and Quantified | 0.23 +/- 0.01 uM | | | details | Detected and Quantified | 0.280 +/- 0.003 uM | | | details | Detected and Quantified | 0.349 +/- 0.003 uM | | | details | Detected and Quantified | 0.200 +/- 0.002 uM | | | details |
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External Links |
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HMDB ID | HMDB0008689 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 53479341 |
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PDB ID | Not Available |
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ChEBI ID | 88436 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
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