| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:37:24 UTC |
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| Update Date | 2025-03-25 00:45:32 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02149708 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C11H13NO8S |
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| Molecular Mass | 319.0362 |
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| SMILES | O=C(CCC(O)Cc1ccccc1[N+](=O)[O-])OS(=O)(=O)O |
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| InChI Key | WYSCXUDWCYTWJV-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 | nitrobenzenes |
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| Direct Parent | nitrobenzenes |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | carbonyl compoundshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssecondary alcoholssulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarbonyl groupallyl-type 1,3-dipolar organic compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrobenzenenitroaromatic compoundalcoholorganic sulfuric acid or derivativesorganic 1,3-dipolar compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsecondary alcoholhydrocarbon derivativeorganic nitrogen compoundsulfuric acid esterorganooxygen compoundorganic hyponitrite |
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