| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:14:29 UTC |
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| Update Date | 2025-03-21 18:33:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00096795 |
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| Frequency | 28.5 |
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| Structure | |
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| Chemical Formula | C8H8N2O7S |
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| Molecular Mass | 276.0052 |
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| SMILES | CC(=O)Nc1ccc(OS(=O)(=O)O)cc1[N+](=O)[O-] |
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| InChI Key | BNFXBQREXCZFEQ-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 | acetamidesacetanilidescarbonyl compoundscarboxylic acids and derivativeshydrocarbon derivativesn-acetylarylaminesnitroaromatic compoundsnitrobenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupn-acetylarylamineallyl-type 1,3-dipolar organic compoundn-arylamidecarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylsulfateorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumacetamidenitrobenzenenitroaromatic compoundacetanilideorganic 1,3-dipolar compoundcarboxamide grouparomatic homomonocyclic compoundanilidesecondary carboxylic acid amideorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundorganic hyponitrite |
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