Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:33:47 UTC |
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Update Date | 2021-09-26 22:53:59 UTC |
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HMDB ID | HMDB0245498 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,5-Dihydroxybenzenesulfonic Acid |
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Description | 2,5-Dihydroxybenzenesulfonic Acid, also known as dobesilate or dobesilic acid, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 2,5-Dihydroxybenzenesulfonic Acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2,5-Dihydroxybenzenesulfonic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dihydroxybenzenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dihydroxybenzenesulfonic 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 | OC1=CC(=C(O)C=C1)S(O)(=O)=O InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11) |
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Synonyms | Value | Source |
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2,5-Dihydroxybenzenesulphonic acid | ChEBI | Dobesilic acid | ChEBI | 2,5-Dihydroxybenzenesulfonate | Generator | 2,5-Dihydroxybenzenesulphonate | Generator | Dobesilate | Generator | 2,5 Dihydroxybenzenesulfonic acid | HMDB | Calcium dobesilate monopotassium salt | HMDB | Calcium dobesilate | HMDB | Dobesilate, calcium | HMDB | Dobica | HMDB | Calcium, dobesilate | HMDB | Dobesilate calcium | HMDB | 2,5 Dihydroxybenzenesulfonate | HMDB | Doxium | HMDB | Dexium | HMDB | Calcium dobesilate monoammonium salt | HMDB | Calcium dobesilate (1:1) | HMDB | Altana pharma oranienburg brand OF calcium dobesilate monohydrate | HMDB | Esteve brand OF calcium dobesilate | HMDB | Knoll brand OF calcium dobesilate | HMDB | Sanofi synthelabo brand OF calcium dobesilate | HMDB | 2,5-Dihydroxybenzenesulfonic acid | Generator |
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Chemical Formula | C6H6O5S |
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Average Molecular Weight | 190.174 |
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Monoisotopic Molecular Weight | 189.993593992 |
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IUPAC Name | 2,5-dihydroxybenzene-1-sulfonic acid |
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Traditional Name | 2,5-dihydroxybenzenesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC(=C(O)C=C1)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11) |
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InChI Key | IKQCSJBQLWJEPU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonic acids and derivatives |
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Direct Parent | Benzenesulfonic acids and derivatives |
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Alternative Parents | |
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Substituents | - Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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2,5-Dihydroxybenzenesulfonic Acid,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=C1 | 1945.2 | Semi standard non polar | 33892256 | 2,5-Dihydroxybenzenesulfonic Acid,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=C1 | 2100.8 | Standard non polar | 33892256 | 2,5-Dihydroxybenzenesulfonic Acid,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=C1 | 2185.5 | Standard polar | 33892256 | 2,5-Dihydroxybenzenesulfonic Acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2639.1 | Semi standard non polar | 33892256 | 2,5-Dihydroxybenzenesulfonic Acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2879.4 | Standard non polar | 33892256 | 2,5-Dihydroxybenzenesulfonic Acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2482.0 | 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 - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0c09-3900000000-238b1d5b23ad38ea68a2 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2,5-Dihydroxybenzenesulfonic Acid 60V, Positive-QTOF | splash10-004i-9400000000-c977322c2003d5c8d22c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 90V, Negative-QTOF | splash10-004i-9100000000-a85c4958b78b63e9c705 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 75V, Negative-QTOF | splash10-004i-9100000000-b21600e6532b96337997 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 60V, Negative-QTOF | splash10-004i-9400000000-c3a050376b1d26d60a34 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 45V, Negative-QTOF | splash10-000i-5900000000-1a371ca7acc74e724832 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 15V, Negative-QTOF | splash10-000i-0900000000-eff0a70dbf2125f132b0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 30V, Negative-QTOF | splash10-000i-0900000000-7aa2bc138805093a7e53 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Positive-QTOF | splash10-0006-0900000000-d3c9a24fcf9053e0311f | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Positive-QTOF | splash10-0006-0900000000-79b9eb4b1f9c2ba0e88e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Positive-QTOF | splash10-056r-9300000000-25222c7b5e9ac425beea | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Negative-QTOF | splash10-000i-2900000000-2c9543c8b35a88c9e452 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Negative-QTOF | splash10-000i-2900000000-1f7d36d774a165f950f1 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Negative-QTOF | splash10-001i-9300000000-5a960a06f4b2e599a385 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Positive-QTOF | splash10-0006-0900000000-7c9ea037f21b1ef8a6fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Positive-QTOF | splash10-0cec-7900000000-70cde34e3a59c6cd25b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Positive-QTOF | splash10-0560-9200000000-82706cb5e11a420788e0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Negative-QTOF | splash10-000i-1900000000-306bca05758018f6ae6e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Negative-QTOF | splash10-0f80-2900000000-32f6fa3f8b1414bb712b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Negative-QTOF | splash10-0zfr-8900000000-0a549b18ff510f48e056 | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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