| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:22:53 UTC |
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| Update Date | 2025-03-21 18:37:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00117353 |
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| Frequency | 22.3 |
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| Structure | |
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| Chemical Formula | C7H7NO6S |
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| Molecular Mass | 232.9994 |
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| SMILES | Cc1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1 |
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| InChI Key | CLWNTTSEVWUHHZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | organic sulfuric acids and derivatives |
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| Subclass | arylsulfates |
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| Direct Parent | phenylsulfates |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | hydrocarbon derivativesnitroaromatic compoundsnitrobenzenesnitrotoluenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoesterallyl-type 1,3-dipolar organic compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylsulfateorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrobenzenenitroaromatic compoundnitrotolueneorganic 1,3-dipolar compoundaromatic homomonocyclic compoundorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid estertolueneorganooxygen compoundorganic hyponitrite |
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