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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120182 |
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Identification |
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| Name: |
phosphocholine |
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| Description: | The organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. |
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Structure |
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| Synonyms: | - 2-(trimethylammonio)ethyl phosphate
- phosphocholine
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Chemical Formula: |
C5H13NO4P |
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| Average Molecular Weight: |
182.136 |
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| Monoisotopic Molecular
Weight: |
184.07387 |
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| InChI Key: |
YHHSONZFOIEMCP-UHFFFAOYSA-M |
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| InChI: | InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 |
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| CAS
number: |
3616-04-4 |
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| IUPAC Name: | 2-(trimethylazaniumyl)ethyl phosphate |
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Traditional IUPAC Name: |
ChoP |
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| SMILES: | C[N+](CCOP([O-])([O-])=O)(C)C |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as phosphocholines. These are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic nitrogen compounds |
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| Sub Class | Organonitrogen compounds |
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Direct Parent |
Phosphocholines |
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| Alternative Parents |
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| Substituents |
- Phosphocholine
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Tetraalkylammonium salt
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Amine
- Organic cation
- Aliphatic acyclic compound
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| Molecular Framework |
Aliphatic acyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Solid |
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| Charge: | -1 |
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Melting point: |
Not Available |
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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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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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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 | Not Available |
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| LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-000i-0900000000-3d961174f1a27a76e351 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-000i-9300000000-fff62078da4bf8f84753 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-007a-9000000000-275c66ca16bdb9344ee2 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-001i-0900000000-1dbd5123486fc544909b | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-001r-4900000000-a77ea15e15088c9209fe | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-002r-9600000000-55422f402ca1581e8111 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0072-9100000000-80e4e45c1a0a5ef016ce | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-006t-9000000000-347eed4168ee48195753 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-0040-6900000000-8bbb64f5a93a59787a0d | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative | splash10-001i-9700000000-1e35f21857e363fec75a | View in MoNA |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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| References: |
- Calas M, Cordina G, Bompart J, Ben Bari M, Jei T, Ancelin ML, Vial H (1997)Antimalarial activity of molecules interfering with Plasmodium falciparum phospholipid metabolism. Structure-activity relationship analysis. Journal of medicinal chemistry 40, Pubmed: 9357523
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| Synthesis Reference: |
Vijeeta, T.; Reddy, J. R. C.; Rao, B. V. S. K.; Karuna, M. S. L.; Prasad, R. B. N. Phospholipase-mediated preparation of 1-ricinoleoyl-2-acyl-sn- glycero-3-phosphocholine from soya and egg phosphatidylcholine. Biotechnology Letters (2004), 26(13), 1077-10 |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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