Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:52:16 UTC |
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Update date | 2017-03-11 23:00:37 UTC |
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Primary ID | FDB025058 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | PC(14:0/14:0) |
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Description | PC(16:1(9Z)/22:1(9Z)) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(16:1(9Z)/22:1(9Z)), in particular, consists of one 9Z-hexadecenoyl chain to the C-1 atom, and one 9Z-docosenoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate. |
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CAS Number | 18194-24-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Phosphatidylcholine(16:1/20:0) | HMDB | PC(36:1) | HMDB | 1-Palmitoleoyl-2-arachidonyl-sn-glycero-3-phosphocholine | HMDB | Lecithin | HMDB | PC(16:1/20:0) | HMDB | Phosphatidylcholine(36:1) | HMDB | GPCho(16:1/20:0) | HMDB | 1-(9Z-Hexadecenoyl)-2-eicosanoyl-sn-glycero-3-phosphocholine | HMDB | GPCho(36:1) | HMDB | PC(16:1(9Z)/20:0) | Lipid Annotator | 1,2-Di-O-tetradecanoyl-sn-glycero-3-ocholine | ChEBI | 1,2-Dimyristoyl-L-3-atidylcholine | ChEBI | 1,2-Dimyristoyl-rac-glycero-3-ocholine | HMDB | 1,2-dimyristoyl-rac-glycero-3-phosphocholine | hmdb | 1,2-Dimyristoyl-sn-glycero-3-ocholine | ChEBI | 1,2-Dimyristoylatidylcholine | ChEBI | 1,2-Ditetradecanoyl-sn-glycero-3-ocholine | ChEBI | Atidylcholine(14:0/14:0) | HMDB | Atidylcholine(28:0) | HMDB | Dimyristoyl atidylcholine | ChEBI | Dimyristoylatidylcholine | ChEBI | GPCho(14:0/14:0) | hmdb | GPCho(28:0) | hmdb | PC(14:0/14:0) | hmdb | PC(28:0) | hmdb | Phosphatidylcholine(14:0/14:0) | hmdb | Phosphatidylcholine(28:0) | hmdb |
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Predicted Properties | |
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Chemical Formula | C44H86NO8P |
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IUPAC name | (2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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InChI Identifier | InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h17,19,42H,6-16,18,20-41H2,1-5H3/b19-17-/t42-/m1/s1 |
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InChI Key | YFGYYMPGHQJKLU-HTDYWKJCSA-N |
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Isomeric SMILES | CCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
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Average Molecular Weight | 788.1293 |
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Monoisotopic Molecular Weight | 787.609105245 |
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Classification |
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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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Ontology |
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Physiological effect | Organoleptic effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | PC(14:0/14:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000772900-28890ec97227dfa185e9 | 2016-09-19 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f79-0092000300-571301de81e0acc4eb8d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-0090000100-a383ae0caf39262fe489 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-1173-4092000000-3e3699d545c1b538b70e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-5649a580e0942e999145 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000000190-fad619901ff8ea0e25d7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002b-0900449110-87bf2a9cf397d1a26d34 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000900-973b6e2c5af7633f95b6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000900-7a868a8ad9eb6f9e7bbd | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ec-0200669400-fdc3e666e49c30e03434 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000000900-575f764ae3b8a734c007 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0019-0600000900-1e34e2e526af2e3adeda | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1900221300-1f6989dcf29117ae7723 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000000900-11c57723ac725e930e50 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0063010900-0e7e32b74107abcc9218 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-114u-4195100000-984d30a64567bab15739 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000000090-c7d2a706ee4c08cac004 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0011000090-2742a3c4a801520550fb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0y4i-0099000090-7eb206876c1608911f2a | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4573168 |
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ChEMBL ID | CHEMBL451503 |
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KEGG Compound ID | C00157 |
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Pubchem Compound ID | 5459377 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB07866 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | MC3 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Lecithin |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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2-acylglycerol O-acyltransferase 2 | MOGAT2 | Q3SYC2 | Phospholipase D2 | PLD2 | O14939 | Choline-phosphate cytidylyltransferase B | PCYT1B | Q9Y5K3 | Choline-phosphate cytidylyltransferase A | PCYT1A | P49585 | Choline kinase alpha | CHKA | P35790 | Phospholipase D3 | PLD3 | Q8IV08 | Phospholipase D4 | PLD4 | Q96BZ4 | Phospholipase D6 | PLD6 | Q8N2A8 | Lecithin retinol acyltransferase | LRAT | O95237 | Phosphatidylserine synthase 1 | PTDSS1 | P48651 | Eosinophil lysophospholipase | CLC | Q05315 | Neuropathy target esterase | PNPLA6 | Q8IY17 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | SGMS2 | Q8NHU3 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | SGMS1 | Q86VZ5 | Acyl-protein thioesterase 1 | LYPLA1 | O75608 | Acyl-protein thioesterase 2 | LYPLA2 | O95372 | Phosphatidylcholine-sterol acyltransferase | LCAT | P04180 | Lysophospholipid acyltransferase 5 | LPCAT3 | Q6P1A2 | Lysophosphatidylcholine acyltransferase 2 | LPCAT2 | Q7L5N7 | Phosphatidylethanolamine-binding protein 1 | PEBP1 | P30086 | Phosphatidylethanolamine-binding protein 4 | PEBP4 | Q96S96 |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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