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 21:10:17 UTC |
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Update Date | 2021-09-26 22:51:22 UTC |
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HMDB ID | HMDB0243963 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Naphthyl sulfate |
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Description | 1-Naphthyl sulfate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a small amount of articles have been published on 1-Naphthyl sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthyl sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthyl sulfate 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)OC1=CC=CC2=CC=CC=C12 InChI=1S/C10H8O4S/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13) |
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Synonyms | Value | Source |
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1-Naphthyl sulfuric acid | Generator | 1-Naphthyl sulphate | Generator | 1-Naphthyl sulphuric acid | Generator | 1-Naphthol sulfate ester | MeSH | Naphthyl sulfate | MeSH | Naphthyl sulfate, barium salt | MeSH | Naphthyl sulfate, potassium salt | MeSH | Naphthyl sulphate | MeSH |
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Chemical Formula | C10H8O4S |
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Average Molecular Weight | 224.23 |
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Monoisotopic Molecular Weight | 224.014329912 |
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IUPAC Name | (naphthalen-1-yl)oxidanesulfonic acid |
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Traditional Name | naphthalen-1-yloxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OS(=O)(=O)OC1=CC=CC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C10H8O4S/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13) |
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InChI Key | FVMQKVNBLZGWAH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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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 | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Arylsulfate
- Naphthalene
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | 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-Naphthyl sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=CC=C12 | 1946.6 | Semi standard non polar | 33892256 | 1-Naphthyl sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=CC=C12 | 1966.6 | Standard non polar | 33892256 | 1-Naphthyl sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=CC=C12 | 2934.4 | Standard polar | 33892256 | 1-Naphthyl sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=CC=C12 | 2210.3 | Semi standard non polar | 33892256 | 1-Naphthyl sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=CC=C12 | 2207.4 | Standard non polar | 33892256 | 1-Naphthyl sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=CC=CC=C12 | 2958.7 | 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-Naphthyl sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-006y-2940000000-80da2c8073c038b1154b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Naphthyl sulfate 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 - 1-Naphthyl sulfate 10V, Positive-QTOF | splash10-004i-0190000000-51b8073660fac17facfd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthyl sulfate 20V, Positive-QTOF | splash10-004j-0910000000-a287dee69cc7629c4596 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthyl sulfate 40V, Positive-QTOF | splash10-0gdi-7900000000-1502d02ba0897ad793c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthyl sulfate 10V, Negative-QTOF | splash10-00di-0090000000-45f237626d997c46c6b0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthyl sulfate 20V, Negative-QTOF | splash10-00di-0090000000-45f237626d997c46c6b0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Naphthyl sulfate 40V, Negative-QTOF | splash10-0umi-2940000000-5e2a2c812633423c3632 | 2021-10-12 | Wishart Lab | View Spectrum |
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