Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:51:00 UTC |
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Update Date | 2023-02-21 17:30:20 UTC |
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HMDB ID | HMDB0061148 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hydroxyethyl glycine |
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Description | Hydroxyethyl glycine is a metabolite of linezolid. Linezolid is a synthetic antibiotic used for the treatment of serious infections caused by Gram-positive bacteria that are resistant to several other antibiotics. A member of the oxazolidinone class of drugs, linezolid is active against most Gram-positive bacteria that cause disease, including streptococci, vancomycin-resistant enterococci (VRE), and methicillin-resistant Staphylococcus aureus (MRSA). (Wikipedia) |
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Structure | InChI=1S/C4H9NO3/c5-3-4(7)8-2-1-6/h6H,1-3,5H2 |
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Synonyms | Not Available |
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Chemical Formula | C4H9NO3 |
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Average Molecular Weight | 119.1192 |
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Monoisotopic Molecular Weight | 119.058243159 |
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IUPAC Name | 2-hydroxyethyl 2-aminoacetate |
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Traditional Name | 2-hydroxyethyl 2-aminoacetate |
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CAS Registry Number | Not Available |
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SMILES | NCC(=O)OCCO |
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InChI Identifier | InChI=1S/C4H9NO3/c5-3-4(7)8-2-1-6/h6H,1-3,5H2 |
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InChI Key | XSISQURPIRTMAY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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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 | Alpha amino acid esters |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- 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 | |
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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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Hydroxyethyl glycine,1TMS,isomer #1 | C[Si](C)(C)OCCOC(=O)CN | 1221.0 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,1TMS,isomer #2 | C[Si](C)(C)NCC(=O)OCCO | 1241.2 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,2TMS,isomer #1 | C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C | 1360.6 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,2TMS,isomer #1 | C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C | 1430.5 | Standard non polar | 33892256 | Hydroxyethyl glycine,2TMS,isomer #1 | C[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C | 1661.6 | Standard polar | 33892256 | Hydroxyethyl glycine,2TMS,isomer #2 | C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C | 1497.6 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,2TMS,isomer #2 | C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C | 1464.5 | Standard non polar | 33892256 | Hydroxyethyl glycine,2TMS,isomer #2 | C[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C | 1764.9 | Standard polar | 33892256 | Hydroxyethyl glycine,3TMS,isomer #1 | C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C | 1588.7 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,3TMS,isomer #1 | C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C | 1572.7 | Standard non polar | 33892256 | Hydroxyethyl glycine,3TMS,isomer #1 | C[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C)[Si](C)(C)C | 1587.5 | Standard polar | 33892256 | Hydroxyethyl glycine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCOC(=O)CN | 1448.3 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NCC(=O)OCCO | 1476.5 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C | 1771.0 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C | 1841.5 | Standard non polar | 33892256 | Hydroxyethyl glycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(=O)OCCO[Si](C)(C)C(C)(C)C | 1880.1 | Standard polar | 33892256 | Hydroxyethyl glycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C | 1883.1 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C | 1860.5 | Standard non polar | 33892256 | Hydroxyethyl glycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(=O)OCCO)[Si](C)(C)C(C)(C)C | 1923.5 | Standard polar | 33892256 | Hydroxyethyl glycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2193.0 | Semi standard non polar | 33892256 | Hydroxyethyl glycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2152.4 | Standard non polar | 33892256 | Hydroxyethyl glycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCOC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1963.8 | 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 - Hydroxyethyl glycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-46daa552a0b094b95470 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxyethyl glycine GC-MS (1 TMS) - 70eV, Positive | splash10-001i-9100000000-9e00cdf97f8a209d3b2d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxyethyl 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 - Hydroxyethyl glycine 10V, Positive-QTOF | splash10-00dj-9800000000-95425a89b7131b33e5d2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Positive-QTOF | splash10-000t-9300000000-539561fdf13ab374a019 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Positive-QTOF | splash10-055b-9000000000-d2cc56f8c26e3428abe4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Negative-QTOF | splash10-0avi-9400000000-0bf418d3413ce8bc1fea | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Negative-QTOF | splash10-0603-9300000000-45f904759e9fb12dc6c0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Negative-QTOF | splash10-05fu-9000000000-324b383ef758e813bb37 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Positive-QTOF | splash10-0002-9000000000-45eb70210e6bf39de86a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Positive-QTOF | splash10-002b-9000000000-60d25ac9f7bc228cc42a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Positive-QTOF | splash10-0002-9000000000-89b0dc23d9cdc29f8352 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 10V, Negative-QTOF | splash10-00di-9000000000-2cd8f8027051abae53c6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 20V, Negative-QTOF | splash10-00di-9000000000-f65bfe6f2a63d2e55dd8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxyethyl glycine 40V, Negative-QTOF | splash10-00di-9000000000-3aebe206ed208de2078d | 2021-09-25 | 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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