| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:40:14 UTC |
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| Update Date | 2020-06-04 20:39:53 UTC |
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| BMDB ID | BMDB0013437 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PC(o-18:2(9Z,12Z)/22:0) |
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| Description | PC(O-18:2(9Z,12Z)/22:0) 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(O-18:2(9Z,12Z)/22:0), in particular, consists of one 9Z,12Z-octadecadienyl chain to the C-1 atom, and one docosanoyl 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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| Structure | |
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| Synonyms | | Value | Source |
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| 1-Linoleyl-2-behenoyl-sn-glycero-3-phosphocholine | HMDB | | Gpcho(18:2/22:0) | HMDB | | Gpcho(18:2n6/22:0) | HMDB | | Gpcho(18:2W6/22:0) | HMDB | | Gpcho(40:2) | HMDB | | Lecithin | HMDB | | PC Ae C40:2 | HMDB | | PC(18:2/22:0) | HMDB | | PC(18:2n6/22:0) | HMDB | | PC(18:2W6/22:0) | HMDB | | PC(40:2) | HMDB | | PC(O-40:2) | HMDB | | Phosphatidylcholine(18:2/22:0) | HMDB | | Phosphatidylcholine(18:2n6/22:0) | HMDB | | Phosphatidylcholine(18:2W6/22:0) | HMDB | | Phosphatidylcholine(40:2) | HMDB | | 1-(9Z,12Z-Octadecadienyl)-2-docosanoyl-sn-glycero-3-phosphocholine | HMDB | | PC(o-18:2(9Z,12Z)/22:0) | Lipid Annotator |
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| Chemical Formula | C48H94NO7P |
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| Average Molecular Weight | 828.2362 |
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| Monoisotopic Molecular Weight | 827.676790879 |
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| IUPAC Name | (2-{[(2R)-2-(docosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2R)-2-(docosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,47H,6-14,16,18-20,22,24-46H2,1-5H3/b17-15-,23-21-/t47-/m1/s1 |
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| InChI Key | DMPIMBNFIDOLGO-DTRJYZOJSA-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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| 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 | | Spectrum Type | Description | Splash Key | |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9105212130-836491e9990df5da77f1 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05a2-6349112210-6484998bc2276a82a57a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ei-9057003200-400d8d159ca45ba6eb32 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004r-0027000390-86a950e6f9a4fcfface2 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0109-2076200920-1c69577f7393d530fbfd | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00tv-7069200000-9bcca19ef5e7180b6a71 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000000090-808d4510c97d542db5e0 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0013002290-9cd90a346253d8cd9608 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-5019800000-fc64860dd6bb2fa2e489 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000090-e58ae67343e2207d0987 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000000090-e58ae67343e2207d0987 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udr-0006300190-7c3a8c2f48bc27f8edd7 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000000090-caf59510d6707c21da94 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000090-caf59510d6707c21da94 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-003r-1900141160-d0321232ae0d4b1fa2c8 | View in MoNA |
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