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 20:56:18 UTC |
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Update Date | 2021-09-26 23:16:19 UTC |
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HMDB ID | HMDB0259031 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Thiosalicylic acid |
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Description | thiosalicylic acid, also known as 2-thiosalicylate or 2-carboxythiophenol, belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively. Based on a literature review a significant number of articles have been published on thiosalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiosalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiosalicylic 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/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9) |
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Synonyms | Value | Source |
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2-Carboxythiophenol | ChEBI | 2-Mercaptobenzoic acid | ChEBI | 2-Sulfanylbenzoic acid | ChEBI | 2-Thiosalicylic acid | ChEBI | O-Benzoic acid thiol | ChEBI | O-Carboxythiophenol | ChEBI | O-Mercaptobenzoic acid | ChEBI | O-Mercaptobenzoesaeure | ChEBI | O-Sulfhydrylbenzoic acid | ChEBI | O-Thiosalicylic acid | ChEBI | Thiophenol-2-carboxylic acid | ChEBI | Pirosal | Kegg | Thiocyl | Kegg | 2-Mercaptobenzoate | Generator | 2-Sulfanylbenzoate | Generator | 2-Sulphanylbenzoate | Generator | 2-Sulphanylbenzoic acid | Generator | 2-Thiosalicylate | Generator | O-Benzoate thiol | Generator | O-Mercaptobenzoate | Generator | O-Sulfhydrylbenzoate | Generator | O-Sulphhydrylbenzoate | Generator | O-Sulphhydrylbenzoic acid | Generator | O-Thiosalicylate | Generator | Thiophenol-2-carboxylate | Generator | Thiosalicylate | Generator |
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Chemical Formula | C7H6O2S |
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Average Molecular Weight | 154.186 |
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Monoisotopic Molecular Weight | 154.008850126 |
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IUPAC Name | 2-sulfanylbenzoic acid |
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Traditional Name | thiosalicylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC=CC=C1S |
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InChI Identifier | InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9) |
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InChI Key | NBOMNTLFRHMDEZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively. |
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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 | Benzoic acids and derivatives |
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Direct Parent | O-sulfanylbenzoic acids |
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Alternative Parents | |
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Substituents | - O-sulfanylbenzoic acid
- Benzoic acid
- Thiophenol
- Benzoyl
- Arylthiol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- 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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Thiosalicylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C | 1696.7 | Semi standard non polar | 33892256 | Thiosalicylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C | 1642.5 | Standard non polar | 33892256 | Thiosalicylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C | 1716.3 | Standard polar | 33892256 | Thiosalicylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C(C)(C)C | 2141.3 | Semi standard non polar | 33892256 | Thiosalicylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C(C)(C)C | 2078.9 | Standard non polar | 33892256 | Thiosalicylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C(C)(C)C | 2052.4 | 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 - Thiosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gw0-6900000000-9c0c646afa079c3bfdbf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiosalicylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiosalicylic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiosalicylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiosalicylic 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 - Thiosalicylic acid 10V, Positive-QTOF | splash10-0a4i-0900000000-ba13a4b617219440edec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiosalicylic acid 20V, Positive-QTOF | splash10-0a4r-1900000000-3aba00dbf9ac263fe617 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiosalicylic acid 40V, Positive-QTOF | splash10-0zgi-9400000000-193f0863220aa5ceac28 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiosalicylic acid 10V, Negative-QTOF | splash10-0udi-0900000000-01922875c9aff0b1716b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiosalicylic acid 20V, Negative-QTOF | splash10-0a4i-0900000000-295432e792a3644c403a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiosalicylic acid 40V, Negative-QTOF | splash10-0a4i-3900000000-b14602a2d054c650f658 | 2016-08-03 | Wishart Lab | View Spectrum |
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