| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:43:35 UTC |
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| Update Date | 2025-03-21 17:59:47 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00023319 |
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| Frequency | 168.7 |
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| Structure | |
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| Chemical Formula | C8H7NO8S |
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| Molecular Mass | 276.9892 |
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| SMILES | O=C(O)Cc1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1 |
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| InChI Key | QMVAPQRRGMQGDC-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 | carbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrobenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidallyl-type 1,3-dipolar organic compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylsulfateorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrobenzenenitroaromatic compoundorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundorganic hyponitrite |
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