Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:49:22 UTC |
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Update Date | 2022-03-07 02:53:19 UTC |
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HMDB ID | HMDB0032357 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Lactoyl ethanolamine phosphate |
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Description | N-Lactoyl ethanolamine phosphate belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Based on a literature review very few articles have been published on N-Lactoyl ethanolamine phosphate. |
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Structure | InChI=1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11) |
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Synonyms | Value | Source |
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N-Lactoyl ethanolamine phosphoric acid | Generator | 2-Hydroxy-N-[2-(phosphonooxy)ethyl]-propanamide | HMDB | 2-Hydroxy-N-[2-(phosphonooxy)ethyl]propanimidate | HMDB |
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Chemical Formula | C5H12NO6P |
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Average Molecular Weight | 213.1256 |
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Monoisotopic Molecular Weight | 213.040223633 |
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IUPAC Name | [2-(2-hydroxypropanamido)ethoxy]phosphonic acid |
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Traditional Name | 2-(2-hydroxypropanamido)ethoxyphosphonic acid |
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CAS Registry Number | 782498-03-7 |
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SMILES | CC(O)C(=O)NCCOP(O)(O)=O |
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InChI Identifier | InChI=1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11) |
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InChI Key | CKXSSEHWXMVQRZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Phosphoethanolamines |
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Alternative Parents | |
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Substituents | - Phosphoethanolamine
- Monoalkyl phosphate
- Alkyl phosphate
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-Lactoyl ethanolamine phosphate,1TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O | 1915.3 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,1TMS,isomer #2 | CC(O)C(=O)NCCOP(=O)(O)O[Si](C)(C)C | 1924.4 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,1TMS,isomer #3 | CC(O)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C | 1923.2 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C | 1963.4 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C | 1877.5 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #2 | CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C | 1961.8 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #2 | CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C | 1942.2 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #3 | CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1960.4 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #3 | CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1869.2 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #4 | CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C | 1939.2 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TMS,isomer #4 | CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C | 1923.6 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2008.1 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1963.6 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TMS,isomer #2 | CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C | 1995.6 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TMS,isomer #2 | CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C | 1994.6 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TMS,isomer #3 | CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 1991.2 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TMS,isomer #3 | CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 1997.5 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,4TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2051.6 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,4TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2048.6 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O | 2154.7 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #2 | CC(O)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C | 2156.3 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #3 | CC(O)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C | 2163.6 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C | 2391.7 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C | 2315.2 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C | 2430.5 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C | 2379.1 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #3 | CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2410.5 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #3 | CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2298.2 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #4 | CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2412.3 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #4 | CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2354.3 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2637.8 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2506.0 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2652.9 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #2 | CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2594.8 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #3 | CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2663.2 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #3 | CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2579.9 | Standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,4TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2872.6 | Semi standard non polar | 33892256 | N-Lactoyl ethanolamine phosphate,4TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2732.6 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9400000000-c120e124f92063cf725f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (1 TMS) - 70eV, Positive | splash10-00kb-8900000000-3c46ee4e3c56aa4acb29 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Positive-QTOF | splash10-00kf-3910000000-5e86889f33c45513675e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Positive-QTOF | splash10-0006-9500000000-3dab7b9b32b944eec75a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Positive-QTOF | splash10-0006-9100000000-2a8deb77f9e3da316a98 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Negative-QTOF | splash10-03fr-9350000000-2ba59f5f773563c626c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Negative-QTOF | splash10-004i-9100000000-bd973ae60d60e6cf8338 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Negative-QTOF | splash10-004i-9000000000-a23345a4f19cc2f63f1a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Positive-QTOF | splash10-02ta-6940000000-71aba80e645bbdfa40c7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Positive-QTOF | splash10-0002-9100000000-0c7831482f41df5af6f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Positive-QTOF | splash10-052e-9100000000-accf5230765d1ed3fefa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Negative-QTOF | splash10-01t9-9050000000-21ca5abe1201df48a033 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Negative-QTOF | splash10-004i-9000000000-054824ac07d70df389c4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Negative-QTOF | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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