Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-11-01 18:42:11 UTC |
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Update Date | 2022-03-07 03:18:21 UTC |
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HMDB ID | HMDB0240730 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Malonylglycine |
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Description | malonylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(=O)CNC(=O)CC(=O)NCC(O)=O InChI=1S/C7H10N2O6/c10-4(8-2-6(12)13)1-5(11)9-3-7(14)15/h1-3H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15) |
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Synonyms | Not Available |
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Chemical Formula | C7H10N2O6 |
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Average Molecular Weight | 218.165 |
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Monoisotopic Molecular Weight | 218.05388605 |
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IUPAC Name | 2-{2-[(carboxymethyl)carbamoyl]acetamido}acetic acid |
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Traditional Name | [2-(carboxymethylcarbamoyl)acetamido]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CNC(=O)CC(=O)NCC(O)=O |
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InChI Identifier | InChI=1S/C7H10N2O6/c10-4(8-2-6(12)13)1-5(11)9-3-7(14)15/h1-3H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15) |
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InChI Key | UIDDUAFEZLMYMF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 141.142 | 30932474 | DeepCCS | [M-H]- | 137.789 | 30932474 | DeepCCS | [M-2H]- | 174.914 | 30932474 | DeepCCS | [M+Na]+ | 150.452 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Malonylglycine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O | 2044.2 | Semi standard non polar | 33892256 | Malonylglycine,1TMS,isomer #2 | C[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)NCC(=O)O | 2079.0 | Semi standard non polar | 33892256 | Malonylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O[Si](C)(C)C | 2187.2 | Semi standard non polar | 33892256 | Malonylglycine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)NCC(=O)O)[Si](C)(C)C | 2148.6 | Semi standard non polar | 33892256 | Malonylglycine,2TMS,isomer #3 | C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C | 2142.0 | Semi standard non polar | 33892256 | Malonylglycine,2TMS,isomer #4 | C[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C | 2070.2 | Semi standard non polar | 33892256 | Malonylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2197.0 | Semi standard non polar | 33892256 | Malonylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2214.7 | Standard non polar | 33892256 | Malonylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2723.7 | Standard polar | 33892256 | Malonylglycine,3TMS,isomer #2 | C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C | 2109.9 | Semi standard non polar | 33892256 | Malonylglycine,3TMS,isomer #2 | C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C | 2308.5 | Standard non polar | 33892256 | Malonylglycine,3TMS,isomer #2 | C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C | 2753.6 | Standard polar | 33892256 | Malonylglycine,4TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2168.8 | Semi standard non polar | 33892256 | Malonylglycine,4TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2256.5 | Standard non polar | 33892256 | Malonylglycine,4TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2438.0 | Standard polar | 33892256 | Malonylglycine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O | 2328.2 | Semi standard non polar | 33892256 | Malonylglycine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)NCC(=O)O | 2333.1 | Semi standard non polar | 33892256 | Malonylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 2661.8 | Semi standard non polar | 33892256 | Malonylglycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C | 2618.5 | Semi standard non polar | 33892256 | Malonylglycine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2608.3 | Semi standard non polar | 33892256 | Malonylglycine,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2572.2 | Semi standard non polar | 33892256 | Malonylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2843.2 | Semi standard non polar | 33892256 | Malonylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2784.4 | Standard non polar | 33892256 | Malonylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2932.7 | Standard polar | 33892256 | Malonylglycine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2796.7 | Semi standard non polar | 33892256 | Malonylglycine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2819.9 | Standard non polar | 33892256 | Malonylglycine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2964.0 | Standard polar | 33892256 | Malonylglycine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3011.3 | Semi standard non polar | 33892256 | Malonylglycine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2994.0 | Standard non polar | 33892256 | Malonylglycine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2861.2 | 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 - Malonylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Malonylglycine 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 - Malonylglycine 10V, Negative-QTOF | splash10-01b9-5950000000-f578c606418079efde8b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malonylglycine 20V, Negative-QTOF | splash10-00di-9300000000-2e55ec59177e3d1ed55f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malonylglycine 40V, Negative-QTOF | splash10-00di-9000000000-573d4ec0161c11398bef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malonylglycine 10V, Positive-QTOF | splash10-002f-5900000000-15f68e6ab46284dad849 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malonylglycine 20V, Positive-QTOF | splash10-004i-9500000000-7f72bfbdbf78736f7d7b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Malonylglycine 40V, Positive-QTOF | splash10-00di-9000000000-cfb94cf34ed06b17f691 | 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) | 2021-09-25 | 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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