| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:40:10 UTC |
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| Update Date | 2020-06-04 20:41:06 UTC |
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| BMDB ID | BMDB0013432 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PC(O-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) |
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| Description | PC(O-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)), also known as PC(O-18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) or PC(O-18:1/20:4), 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. Thus, PC(O-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) is considered to be a glycerophosphocholine lipid molecule. PC(O-18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C46H84NO7P |
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| Average Molecular Weight | 794.152 |
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| Monoisotopic Molecular Weight | 793.598541047 |
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| IUPAC Name | (2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](COCCCCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
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| InChI Identifier | InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,45H,6-7,9,11-13,15,17-19,24,26,28-44H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-/t45-/m1/s1 |
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| InChI Key | YPEVVVCDYBKGNI-XVPBXHJGSA-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
- Choline
- Fatty acid ester
- Dialkyl phosphate
- Glycerol ether
- Organic phosphoric acid derivative
- Fatty acyl
- Phosphoric acid ester
- Alkyl phosphate
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic salt
- Organic cation
- 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 | Detected and 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 | Not Available |
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