| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:10 UTC |
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| Update Date | 2025-03-25 00:47:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162810 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H9NO9S |
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| Molecular Mass | 306.9998 |
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| SMILES | O=C(Cc1ccc(O)c([N+](=O)[O-])c1)OCOS(=O)(=O)O |
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| InChI Key | MYAFJQLJGNHOOY-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 | phenols |
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| Subclass | nitrophenols |
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| Direct Parent | nitrophenols |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalkyl sulfatescarbonyl compoundscarboxylic acid estershydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrobenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundalkyl sulfateorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrophenolnitrobenzenenitroaromatic compoundorganic sulfuric acid or derivativesorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersulfate-esterhydrocarbon derivativeorganic nitrogen compoundsulfuric acid esterorganooxygen compoundorganic hyponitrite |
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