Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:08:46 UTC |
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Update Date | 2023-02-21 17:28:22 UTC |
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HMDB ID | HMDB0040585 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-Sulfobutanedioic acid |
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Description | (±)-Sulfobutanedioic acid, also known as (±)-sulphobutanedioate or sodium thiosuccinate, belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Based on a literature review a small amount of articles have been published on (±)-Sulfobutanedioic acid. |
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Structure | OC(=O)CC(C(O)=O)S(O)(=O)=O InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11) |
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Synonyms | Value | Source |
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(±)-sulfobutanedioate | Generator | (±)-sulphobutanedioate | Generator | (±)-sulphobutanedioic acid | Generator | Thiosuccinic acid, monoammonium salt | HMDB | Thiosuccinic acid, sodium salt | HMDB | Thiosuccinic acid, trilithium salt | HMDB | Sodium thiosuccinate | HMDB | Sulfosuccinate | HMDB | Thiosuccinic acid, disodium salt | HMDB | Thiosuccinic acid, trisodium salt | HMDB | Thiosuccinic acid, diammonium salt | HMDB | Thiosuccinic acid | HMDB | Thiosuccinic acid, ammonium salt | HMDB | Thiosuccinic acid, magnesium salt | HMDB | Thiosuccinic acid, monosodium salt | HMDB | 2-Sulfobutanedioate | HMDB | 2-Sulphobutanedioate | HMDB | 2-Sulphobutanedioic acid | HMDB | Sulfosuccinic acid | HMDB |
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Chemical Formula | C4H6O7S |
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Average Molecular Weight | 198.151 |
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Monoisotopic Molecular Weight | 197.983423236 |
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IUPAC Name | 2-sulfobutanedioic acid |
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Traditional Name | 2-sulfobutanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC(C(O)=O)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11) |
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InChI Key | ULUAUXLGCMPNKK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Thia fatty acids |
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Alternative Parents | |
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Substituents | - Thia fatty acid
- Dicarboxylic acid or derivatives
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Carboxylic acid derivative
- Carboxylic acid
- Carbonyl group
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | |
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Role | |
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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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(??)-Sulfobutanedioic acid,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O | 1713.9 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O | 1681.4 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)C(CC(=O)O)C(=O)O | 1695.4 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)S(=O)(=O)O | 1778.1 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O[Si](C)(C)C | 1805.9 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O[Si](C)(C)C | 1795.1 | Semi standard non polar | 33892256 | (±)-Sulfobutanedioic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C | 1875.4 | Semi standard non polar | 33892256 | (±)-Sulfobutanedioic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C | 2000.0 | Standard non polar | 33892256 | (??)-Sulfobutanedioic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O | 1959.6 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O | 1933.6 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C(CC(=O)O)C(=O)O | 1952.0 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O | 2208.6 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O[Si](C)(C)C(C)(C)C | 2220.7 | Semi standard non polar | 33892256 | (??)-Sulfobutanedioic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O[Si](C)(C)C(C)(C)C | 2211.1 | Semi standard non polar | 33892256 | (±)-Sulfobutanedioic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C | 2474.1 | Semi standard non polar | 33892256 | (±)-Sulfobutanedioic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C | 2793.3 | Standard non 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 - (±)-Sulfobutanedioic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00yl-9600000000-6a86c56416541e28af87 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Sulfobutanedioic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00g3-9270000000-84f7409ce0f14549de1b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Sulfobutanedioic acid 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 - (±)-Sulfobutanedioic acid 10V, Positive-QTOF | splash10-001j-0900000000-f89157f1993f0be1073e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Positive-QTOF | splash10-0fl0-3900000000-ee11faedb307e623489c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Positive-QTOF | splash10-00di-8900000000-45a93c29b29916d3980c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 10V, Negative-QTOF | splash10-0f7k-2900000000-18621670190da2ff691d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Negative-QTOF | splash10-0f89-6900000000-e0fc9f8b7ada91af3106 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Negative-QTOF | splash10-001i-9000000000-51c584728ed9cd197bc7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 10V, Positive-QTOF | splash10-001i-0900000000-dc8ad3764004c01ad772 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Positive-QTOF | splash10-006w-9600000000-aa15e23b56eee440f887 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Positive-QTOF | splash10-00di-9000000000-19ffa06af3eb0ee19a5c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 10V, Negative-QTOF | splash10-0f89-9400000000-feda32d2453d5030399d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Negative-QTOF | splash10-001i-9000000000-a311569af574d48e17ca | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Negative-QTOF | splash10-0089-9000000000-3f16857e5511f92700a4 | 2021-09-24 | Wishart Lab | 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) | 2021-09-24 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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