| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:51:46 UTC |
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| Update Date | 2025-03-21 18:03:11 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00042749 |
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| Frequency | 79.8 |
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| Structure | |
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| Chemical Formula | C7H5NO8S |
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| Molecular Mass | 262.9736 |
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| SMILES | O=C(O)c1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1 |
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| InChI Key | QYPBKPCNPPGFOR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzoic acids and derivatives |
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| Direct Parent | nitrobenzoic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | benzoic acidsbenzoyl derivativescarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrobenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatespropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarboxylic acidallyl-type 1,3-dipolar organic compoundbenzoylcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylsulfateorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundarylsulfateorganic oxoazaniumbenzoic acidnitrobenzenenitroaromatic compoundorganic sulfuric acid or derivativesorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativeorganic nitrogen compoundnitrobenzoatephenoxy compoundsulfuric acid esterorganooxygen compoundorganic hyponitrite |
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