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 20:14:09 UTC |
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Update Date | 2021-09-26 23:15:35 UTC |
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HMDB ID | HMDB0258590 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sulfoacetic acid |
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Description | sulfoacetic acid, also known as sulfoacetate or sulphoethanoate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). sulfoacetic acid exists in all living organisms, ranging from bacteria to humans. sulfoacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on sulfoacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfoacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfoacetic acid 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/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7) |
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Synonyms | Value | Source |
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2-Sulfoacetic acid | ChEBI | Sulfoacetate | ChEBI | Sulfoethanoic acid | ChEBI | Sulphoacetic acid | ChEBI | 2-Sulfoacetate | Generator | 2-Sulphoacetate | Generator | 2-Sulphoacetic acid | Generator | Sulphoacetate | Generator | Sulfoethanoate | Generator | Sulphoethanoate | Generator | Sulphoethanoic acid | Generator | Sulfoacetic acid | Generator, KEGG |
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Chemical Formula | C2H4O5S |
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Average Molecular Weight | 140.115 |
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Monoisotopic Molecular Weight | 139.977943928 |
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IUPAC Name | 2-sulfoacetic acid |
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Traditional Name | sulfoacetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CS(O)(=O)=O |
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InChI Identifier | InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7) |
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InChI Key | AGGIJOLULBJGTQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfonic acids and derivatives |
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Sub Class | Organosulfonic acids and derivatives |
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Direct Parent | Organosulfonic acids |
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Alternative Parents | |
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Substituents | - Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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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Sulfoacetic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CS(=O)(=O)O[Si](C)(C)C | 1476.1 | Semi standard non polar | 33892256 | Sulfoacetic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CS(=O)(=O)O[Si](C)(C)C | 1473.3 | Standard non polar | 33892256 | Sulfoacetic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CS(=O)(=O)O[Si](C)(C)C | 1884.4 | Standard polar | 33892256 | Sulfoacetic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1913.9 | Semi standard non polar | 33892256 | Sulfoacetic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2036.5 | Standard non polar | 33892256 | Sulfoacetic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2056.6 | 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 - Sulfoacetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0536-9100000000-412805e86cc096098b5d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulfoacetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulfoacetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulfoacetic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulfoacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulfoacetic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Sulfoacetic acid 10V, Positive-QTOF | splash10-00dl-0900000000-bc587f8b1757af83f457 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfoacetic acid 20V, Positive-QTOF | splash10-00dm-8900000000-677bbf88a941db25b2dc | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfoacetic acid 40V, Positive-QTOF | splash10-0006-9200000000-d135f974178d93b387d1 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfoacetic acid 10V, Negative-QTOF | splash10-000i-2900000000-e1d515515fcb79bcf577 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfoacetic acid 20V, Negative-QTOF | splash10-000f-9400000000-86c4e59c8896587e66ef | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulfoacetic acid 40V, Negative-QTOF | splash10-05fu-9800000000-4c6341042fc29335a0ce | 2015-09-15 | 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, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum |
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