Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2016-10-26 22:29:47 UTC |
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Update Date | 2023-02-21 17:30:39 UTC |
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HMDB ID | HMDB0062183 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-lactoyl-Glycine |
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Description | N-lactoyl-Glycine is lactoyl derivative of glycine. N-lactoyl-amino acids are ubiquitous pseudodipeptides of lactic acid and amino acids that are rapidly formed by reverse proteolysis. A protease, cytosolic nonspecific dipeptidase 2 (CNDP2), catalyzes their formation. The plasma levels of these metabolites strongly correlate with plasma levels of lactate and amino acid. (PMID: 25964343 ) |
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Structure | InChI=1S/C5H9NO4/c1-3(7)5(10)6-2-4(8)9/h3,7H,2H2,1H3,(H,6,10)(H,8,9)/t3-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C5H9NO4 |
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Average Molecular Weight | 147.13 |
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Monoisotopic Molecular Weight | 147.053157774 |
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IUPAC Name | 2-[(2S)-2-hydroxypropanamido]acetic acid |
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Traditional Name | [(2S)-2-hydroxypropanamido]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)C(=O)NCC(O)=O |
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InChI Identifier | InChI=1S/C5H9NO4/c1-3(7)5(10)6-2-4(8)9/h3,7H,2H2,1H3,(H,6,10)(H,8,9)/t3-/m0/s1 |
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InChI Key | CLNVOWMDSFOIPV-VKHMYHEASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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 | Not Available |
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Disposition | Not Available |
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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-Glycine,1TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)NCC(=O)O | 1442.5 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,1TMS,isomer #2 | C[C@H](O)C(=O)NCC(=O)O[Si](C)(C)C | 1449.1 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,1TMS,isomer #3 | C[C@H](O)C(=O)N(CC(=O)O)[Si](C)(C)C | 1462.4 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,2TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C | 1569.2 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,2TMS,isomer #2 | C[C@H](O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C | 1540.6 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,2TMS,isomer #3 | C[C@H](O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1503.7 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,3TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1594.0 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,3TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1586.2 | Standard non polar | 33892256 | N-lactoyl-Glycine,3TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1627.3 | Standard polar | 33892256 | N-lactoyl-Glycine,1TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O | 1715.4 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,1TBDMS,isomer #2 | C[C@H](O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 1694.5 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,1TBDMS,isomer #3 | C[C@H](O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 1695.2 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,2TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 2009.3 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,2TBDMS,isomer #2 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2010.0 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,2TBDMS,isomer #3 | C[C@H](O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1954.7 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,3TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2248.8 | Semi standard non polar | 33892256 | N-lactoyl-Glycine,3TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2215.2 | Standard non polar | 33892256 | N-lactoyl-Glycine,3TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2075.1 | Standard 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-Glycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-05i4-9100000000-ea76ba47d17df2c7b449 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-lactoyl-Glycine GC-MS (2 TMS) - 70eV, Positive | splash10-0100-7930000000-61b7745d92207506b58c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-lactoyl-Glycine 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-Glycine 10V, Positive-QTOF | splash10-0002-5900000000-1644ef91ea0788ece9c2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 20V, Positive-QTOF | splash10-0pdj-9300000000-ed7d1afe81f0bc3a857b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 40V, Positive-QTOF | splash10-056r-9000000000-0b1f74ec0daffe39f94e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 10V, Negative-QTOF | splash10-0002-1900000000-6910c2a980b3497f28ac | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 20V, Negative-QTOF | splash10-00di-9600000000-67da4c7f3eb09193c6ae | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 40V, Negative-QTOF | splash10-05fr-9000000000-754a3eeb99e9f4ac11cc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 10V, Positive-QTOF | splash10-0002-9600000000-a6c5090e3bc26c8dc915 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 20V, Positive-QTOF | splash10-0002-9100000000-c014bd996f0116b0b82b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 40V, Positive-QTOF | splash10-052b-9000000000-887ab88c9fde19e0d5ca | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 10V, Negative-QTOF | splash10-0udj-3900000000-d1867180e593783991f6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 20V, Negative-QTOF | splash10-0f7o-9200000000-898586f858cd9a84cda9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Glycine 40V, Negative-QTOF | splash10-006y-9000000000-8054710154d665e8cc6e | 2021-09-22 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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