| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:40:01 UTC |
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| Update Date | 2020-06-04 20:41:35 UTC |
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| BMDB ID | BMDB0013424 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PC(o-18:1(11Z)/16:0) |
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| Description | PC(O-18:1(11Z)/16:0) 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-18:1(11Z)/16:0), in particular, consists of one 11Z-octadecadienyl chain to the C-1 atom, and one hexadecanoyl 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-Vaccenyl-2-palmitoyl-sn-glycero-3-phosphocholine | HMDB | | Gpcho(18:1/16:0) | HMDB | | Gpcho(18:1n7/16:0) | HMDB | | Gpcho(18:1W7/16:0) | HMDB | | Gpcho(34:1) | HMDB | | Lecithin | HMDB | | PC Ae C34:1 | HMDB | | PC(18:1/16:0) | HMDB | | PC(18:1n7/16:0) | HMDB | | PC(18:1W7/16:0) | HMDB | | PC(34:1) | HMDB | | PC(O-34:1) | HMDB | | Phosphatidylcholine(18:1/16:0) | HMDB | | Phosphatidylcholine(18:1n7/16:0) | HMDB | | Phosphatidylcholine(18:1W7/16:0) | HMDB | | Phosphatidylcholine(34:1) | HMDB | | 1-(11Z-Octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine | HMDB | | PC(o-18:1(11Z)/16:0) | Lipid Annotator |
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| Chemical Formula | C42H84NO7P |
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| Average Molecular Weight | 746.0926 |
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| Monoisotopic Molecular Weight | 745.598540559 |
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| IUPAC Name | (2-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COCCCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,41H,6-15,17,19-40H2,1-5H3/b18-16-/t41-/m1/s1 |
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| InChI Key | QCGUXAIDEOWPBV-SNKLRXETSA-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-9161221300-e3266de25ef391a98e1b | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gw0-5392121100-4abaf460ed3e53b7dd76 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f9i-9264023000-2723e54122650f8bdb38 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052f-0090003700-6c2551bac450a681389e | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05mx-1090105100-0834d2c9d7c01048f145 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0arc-4090100000-5d2e84f5a73f3e662abd | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000000900-6916211043d76dfaf77f | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000000900-6916211043d76dfaf77f | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-0060301900-ccc7bf46659dd21e8e8c | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000900-14d884b6fce8de0b8b07 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000900-14d884b6fce8de0b8b07 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-1900431600-0cb50eb4ed86a810b1ad | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000000900-4409820b47e5165f9f5d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0040022900-d24610e89f96e06efed0 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066r-4091700000-ca373f74c1c018760278 | View in MoNA |
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