Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:43:05 UTC |
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Update Date | 2021-09-26 23:09:43 UTC |
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HMDB ID | HMDB0255145 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Formylglycine |
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Description | N-formylglycine, also known as fgly or for-gly-OH, belongs to the class of organic compounds known as n-formyl-alpha amino acids. N-formyl-alpha amino acids are compounds containing an alpha amino acid which bears a formyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-formylglycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-formylglycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Formylglycine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) |
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Synonyms | Value | Source |
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2-Formamidoacetic acid | ChEBI | FGly | ChEBI | For-gly-OH | ChEBI | Formamidoacetic acid | ChEBI | Formyl-gly-OH | ChEBI | Formylaminoacetic acid | ChEBI | Formylglycine | ChEBI | 2-Formamidoacetate | Generator | Formamidoacetate | Generator | Formylaminoacetate | Generator |
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Chemical Formula | C3H5NO3 |
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Average Molecular Weight | 103.077 |
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Monoisotopic Molecular Weight | 103.026943025 |
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IUPAC Name | 2-formamidoacetic acid |
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Traditional Name | glycine, N-formyl- |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CNC=O |
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InChI Identifier | InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) |
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InChI Key | UGJBHEZMOKVTIM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-formyl-alpha amino acids. N-formyl-alpha amino acids are compounds containing an alpha amino acid which bears a formyl 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-formyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-formyl-alpha-amino acid
- Secondary carboxylic acid amide
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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Not Available | 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-Formylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C=O)[Si](C)(C)C | 1371.6 | Semi standard non polar | 33892256 | N-Formylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C=O)[Si](C)(C)C | 1290.0 | Standard non polar | 33892256 | N-Formylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C=O)[Si](C)(C)C | 1462.1 | Standard polar | 33892256 | N-Formylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C=O)[Si](C)(C)C(C)(C)C | 1741.9 | Semi standard non polar | 33892256 | N-Formylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C=O)[Si](C)(C)C(C)(C)C | 1708.3 | Standard non polar | 33892256 | N-Formylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C=O)[Si](C)(C)C(C)(C)C | 1727.0 | 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-Formylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9000000000-87b13b3c34a3444a9ca7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Formylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Formylglycine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Formylglycine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Formylglycine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Formylglycine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Formylglycine 40V, Positive-QTOF | splash10-053r-9000000000-956411c8ff61aff50c5a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Formylglycine 10V, Negative-QTOF | splash10-0udi-4900000000-677c9dc533748a8d6fb6 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Formylglycine 20V, Positive-QTOF | splash10-0a59-9000000000-ab043ac70c0faf62c2b3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Formylglycine 10V, Positive-QTOF | splash10-0a6r-9000000000-b7851c2ebe9ff6862ae7 | 2021-09-20 | HMDB team, MONA | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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