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 20:10:59 UTC |
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Update Date | 2021-09-26 22:50:33 UTC |
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HMDB ID | HMDB0243496 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Camphorsulfonic acid |
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Description | Camphorsulfonic acid, also known as 10-CSA or camphersulfosaeure, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on Camphorsulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Camphorsulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Camphorsulfonic 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 | CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2 InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14) |
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Synonyms | Value | Source |
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10-CSA | ChEBI | 2-Oxobornane-10-sulphonic acid | ChEBI | Camphersulfosaeure | ChEBI | CSA | ChEBI | Reychler's acid | ChEBI | 2-Oxobornane-10-sulfonate | Generator | 2-Oxobornane-10-sulfonic acid | Generator | 2-Oxobornane-10-sulphonate | Generator | Camphersulphosaeure | Generator | Camphorsulfonate | Generator | Camphorsulphonate | Generator | Camphorsulphonic acid | Generator | (7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonate | HMDB | (7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulphonate | HMDB | (7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulphonic acid | HMDB | 10-Camphorsulfonic acid, (1S,4R)-(+)-isomer | HMDB | 10-Camphorsulfonic acid, ammonium salt | HMDB | 10-Camphorsulfonic acid, sodium salt | HMDB | 10-Camphorsulfonic acid, piperazine salt | HMDB | 10-Camphorsulfonic acid, calcium salt | HMDB | Solucampher | HMDB | 10-Camphorsulfonic acid, (+-)-isomer | HMDB | 10-Camphorsulfonic acid, (1R)-isomer | HMDB | 10-Camphorsulfonic acid, aluminum salt | HMDB | 10-Camphorsulfonic acid, bismuth (3+) salt | HMDB | 10-Camphorsulfonic acid | HMDB |
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Chemical Formula | C10H16O4S |
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Average Molecular Weight | 232.29 |
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Monoisotopic Molecular Weight | 232.076930169 |
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IUPAC Name | {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid |
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Traditional Name | camphorsulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2 |
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InChI Identifier | InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14) |
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InChI Key | MIOPJNTWMNEORI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Bornane monoterpenoid
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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Camphorsulfonic acid,1TMS,isomer #1 | CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C)C(=O)C2 | 1943.5 | Semi standard non polar | 33892256 | Camphorsulfonic acid,1TMS,isomer #1 | CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C)C(=O)C2 | 1883.3 | Standard non polar | 33892256 | Camphorsulfonic acid,1TMS,isomer #1 | CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C)C(=O)C2 | 2231.6 | Standard polar | 33892256 | Camphorsulfonic acid,1TMS,isomer #2 | CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O)CC2 | 1970.5 | Semi standard non polar | 33892256 | Camphorsulfonic acid,1TMS,isomer #2 | CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O)CC2 | 1789.2 | Standard non polar | 33892256 | Camphorsulfonic acid,1TMS,isomer #2 | CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O)CC2 | 2272.0 | Standard polar | 33892256 | Camphorsulfonic acid,2TMS,isomer #1 | CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C)CC2 | 2007.6 | Semi standard non polar | 33892256 | Camphorsulfonic acid,2TMS,isomer #1 | CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C)CC2 | 2007.3 | Standard non polar | 33892256 | Camphorsulfonic acid,2TMS,isomer #1 | CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C)CC2 | 2227.3 | Standard polar | 33892256 | Camphorsulfonic acid,1TBDMS,isomer #1 | CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2 | 2183.4 | Semi standard non polar | 33892256 | Camphorsulfonic acid,1TBDMS,isomer #1 | CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2 | 2189.0 | Standard non polar | 33892256 | Camphorsulfonic acid,1TBDMS,isomer #1 | CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2 | 2335.0 | Standard polar | 33892256 | Camphorsulfonic acid,1TBDMS,isomer #2 | CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O)CC2 | 2233.7 | Semi standard non polar | 33892256 | Camphorsulfonic acid,1TBDMS,isomer #2 | CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O)CC2 | 2055.3 | Standard non polar | 33892256 | Camphorsulfonic acid,1TBDMS,isomer #2 | CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O)CC2 | 2389.3 | Standard polar | 33892256 | Camphorsulfonic acid,2TBDMS,isomer #1 | CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC2 | 2474.3 | Semi standard non polar | 33892256 | Camphorsulfonic acid,2TBDMS,isomer #1 | CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC2 | 2536.0 | Standard non polar | 33892256 | Camphorsulfonic acid,2TBDMS,isomer #1 | CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC2 | 2429.8 | 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 - Camphorsulfonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00pl-9520000000-779c406609614bf0739e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Camphorsulfonic 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 - Camphorsulfonic acid 10V, Positive-QTOF | splash10-001i-0190000000-51a0f6504b3773b070ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Positive-QTOF | splash10-0udi-0920000000-5b96c6d7d6481085ffb3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Positive-QTOF | splash10-0kg9-2900000000-e3cabba80830a91d8b43 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 10V, Negative-QTOF | splash10-001i-4090000000-e390387f27d0bfd928a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Negative-QTOF | splash10-001i-9380000000-332251b7e473a8cbe97e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Negative-QTOF | splash10-001i-9400000000-3b8fae59ee91a04058e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 10V, Positive-QTOF | splash10-00lr-0490000000-54a88db11810989abb1e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Positive-QTOF | splash10-052f-4920000000-8f8d74e1ffdd65d6a71e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Positive-QTOF | splash10-05iv-9610000000-36354adaa2150b1cc31e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 10V, Negative-QTOF | splash10-001i-0090000000-85a25802415f36f716be | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Negative-QTOF | splash10-0019-0930000000-00357b9c757c88e8a28d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Negative-QTOF | splash10-001i-9040000000-51de437b0fbcfbe007d1 | 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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