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 21:09:49 UTC |
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Update Date | 2021-09-26 22:51:21 UTC |
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HMDB ID | HMDB0243955 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Naphthalenesulfonic acid |
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Description | naphthalene-1-sulfonic acid, also known as 1-naphthalenesulfonate, belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. naphthalene-1-sulfonic 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 a significant number of articles have been published on naphthalene-1-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthalenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthalenesulfonic 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 | OS(=O)(=O)C1=CC=CC2=CC=CC=C12 InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13) |
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Synonyms | Value | Source |
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1-Naphthalenesulfonic acid | ChEBI | alpha-Naphthalenesulfonic acid | ChEBI | Naphthalene-1-sulfonate | ChEBI | Naphthalene-1-sulphonic acid | ChEBI | 1-Naphthalenesulfonate | Generator | 1-Naphthalenesulphonate | Generator | 1-Naphthalenesulphonic acid | Generator | a-Naphthalenesulfonate | Generator | a-Naphthalenesulfonic acid | Generator | a-Naphthalenesulphonate | Generator | a-Naphthalenesulphonic acid | Generator | alpha-Naphthalenesulfonate | Generator | alpha-Naphthalenesulphonate | Generator | alpha-Naphthalenesulphonic acid | Generator | Α-naphthalenesulfonate | Generator | Α-naphthalenesulfonic acid | Generator | Α-naphthalenesulphonate | Generator | Α-naphthalenesulphonic acid | Generator | Naphthalene-1-sulphonate | Generator | 1-Naphthalenemonosulfonate | MeSH |
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Chemical Formula | C10H8O3S |
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Average Molecular Weight | 208.23 |
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Monoisotopic Molecular Weight | 208.019415292 |
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IUPAC Name | naphthalene-1-sulfonic acid |
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Traditional Name | α-naphthalenesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OS(=O)(=O)C1=CC=CC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13) |
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InChI Key | PSZYNBSKGUBXEH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalene sulfonic acids and derivatives |
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Direct Parent | 1-naphthalene sulfonates |
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Alternative Parents | |
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Substituents | - 1-naphthalene sulfonate
- 1-naphthalene sulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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1-Naphthalenesulfonic acid,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC=C12 | 1944.4 | Semi standard non polar | 33892256 | 1-Naphthalenesulfonic acid,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC=C12 | 1887.0 | Standard non polar | 33892256 | 1-Naphthalenesulfonic acid,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC=C12 | 2647.3 | Standard polar | 33892256 | 1-Naphthalenesulfonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC=C12 | 2217.7 | Semi standard non polar | 33892256 | 1-Naphthalenesulfonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC=C12 | 2119.5 | Standard non polar | 33892256 | 1-Naphthalenesulfonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=CC=CC=C12 | 2691.5 | 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 - 1-Naphthalenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a7l-2930000000-612299b6ce76a5488b36 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Naphthalenesulfonic 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 15V, Positive-QTOF | splash10-0a4i-0090000000-eabe3d85c517d8383981 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 90V, Negative-QTOF | splash10-004i-9300000000-80a3a43de8d61017bda1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 45V, Positive-QTOF | splash10-0a4l-2590000000-b2690ec6340a57e8f8c6 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 75V, Negative-QTOF | splash10-004l-9600000000-fef75189b72732367735 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 15V, Negative-QTOF | splash10-0a4i-0090000000-64b1acc4aa2d7e0d9b06 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 30V, Negative-QTOF | splash10-0a4i-0090000000-236e2af1e4d6c5c82157 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 60V, Negative-QTOF | splash10-002f-8930000000-655b9fcb77044f8b661a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 45V, Negative-QTOF | splash10-0a4l-2590000000-b11e8ddcb00b6573f31f | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 10V, Positive-QTOF | splash10-0a4i-0090000000-f5aad88881a8cbaa4127 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 20V, Positive-QTOF | splash10-0a4i-0190000000-0994424be216b39e5357 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 40V, Positive-QTOF | splash10-004i-1900000000-e435a85545ed4879ed4d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 10V, Negative-QTOF | splash10-0a4i-0190000000-47600eefb4f2748e9bbd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 20V, Negative-QTOF | splash10-0a6r-0490000000-6560c17c442f6df3b53a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 40V, Negative-QTOF | splash10-004i-0930000000-3bd6cbc35cc8380bcdac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 10V, Positive-QTOF | splash10-0a4i-0190000000-0f10d32af66a584ab7bc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 20V, Positive-QTOF | splash10-004i-0920000000-5af5f4ff40e63dba133f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 40V, Positive-QTOF | splash10-004i-3900000000-36a78ce25abaf1d58daa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 10V, Negative-QTOF | splash10-0a4i-0090000000-c7f822df8c4b40f9b814 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 20V, Negative-QTOF | splash10-0a4i-0090000000-c7f822df8c4b40f9b814 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthalenesulfonic acid 40V, Negative-QTOF | splash10-004i-1900000000-0c4c9fa1e892ba501547 | 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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