Record Information |
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Version | 1.0 |
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Creation Date | 2016-10-03 17:17:46 UTC |
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Update Date | 2020-05-20 23:08:46 UTC |
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BMDB ID | BMDB0008282 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | PC(20:0/22:0) |
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Description | PC(20:0/22:0), also known as pc(20:0/22:0) or pc(20:0/22:0), 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(20:0/22:0) is considered to be a glycerophosphocholine lipid molecule. PC(20:0/22:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(20:0/22:0) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(20:0/22:0) can be biosynthesized from S-adenosylmethionine and pe-nme2(20:0/22:0) through the action of the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(20:0/22:0) can be biosynthesized from CDP-choline and DG(20:0/22:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. Finally, PC(20:0/22:0) and L-serine can be converted into choline and PS(20:0/22:0); which is catalyzed by the enzyme phosphatidylserine synthase. In cattle, PC(20:0/22:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(20:0/22:0) pathway and phosphatidylethanolamine biosynthesis pe(20:0/22:0) pathway. |
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Structure | |
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Synonyms | Value | Source |
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1-Arachidonyl-2-behenoyl-sn-glycero-3-phosphocholine | ChEBI | GPCho(20:0/22:0) | ChEBI | Phosphatidylcholine(20:0/22:0) | ChEBI | GPCho(42:0) | HMDB | Lecithin | HMDB | Phosphatidylcholine(42:0) | HMDB | PC(42:0) | HMDB | 1-Eicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine | HMDB | PC(20:0/22:0) | Lipid Annotator |
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Chemical Formula | C50H100NO8P |
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Average Molecular Weight | 874.3047 |
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Monoisotopic Molecular Weight | 873.718655693 |
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IUPAC Name | (2-{[(2R)-2-(docosanoyloxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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Traditional Name | (2-{[(2R)-2-(docosanoyloxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1 |
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InChI Key | UTWUFCVPUHKIOD-QSCHNALKSA-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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Ontology |
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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Cell membrane
- Intracellular membrane
- Membrane
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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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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0080-9056041140-d0c38d7ff04f123b1cb0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-008j-5297021010-9e57e3585b9e2b468727 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00sa-9088002310-690bcf4d1245696e01f1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-022l-0049000040-7ebee46cb8f2f2c35c31 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-0059000100-832b72c3a463c13f5c02 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01y6-5059100000-85d1e53d0c9678273c39 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000090-9012302416abbdcd9727 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00e9-0600000090-b8fb6e43c1d4aacb61cd | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1900041030-a345f643edc18f21a0c3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000000090-c14bbaa776f04020fcf0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000000090-d8babfb8ff8430c0a012 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0532-0100197030-66db0a1834a806a45635 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000000090-aa5b77d87df9638c4c8c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-0009001070-669f5dc5402ee6d41dbd | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03ki-2009100000-363b7000181fd505253b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000090-4ce828428bbb81d6c727 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-044ea8706f879adb991e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-0900161930-47adc72db0dd82c12cf8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000000009-03ad9c1f11c084961c6e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0003000009-fc0cdcffe152e49bcd61 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0dii-0009000004-cecd1d00cd977d3af9ea | View in MoNA |
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