| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:10:28 UTC |
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| Update Date | 2025-03-25 00:57:32 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02225440 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C8H7NO3S |
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| Molecular Mass | 197.0147 |
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| SMILES | CC(=O)Sc1ccc([N+](=O)[O-])cc1 |
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| InChI Key | QCGPFSMQZNLBCA-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 | aryl thioetherscarbonyl compoundscarbothioic s-esterscarboxylic acids and derivativeshydrocarbon derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compoundsthioestersthiolactonesthiophenol estersthiophenols |
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| Substituents | thiophenol estercarbonyl groupallyl-type 1,3-dipolar organic compoundorganosulfur compoundcarboxylic acid derivativearyl thioetherorganic nitro compoundcarbothioic s-esterpropargyl-type 1,3-dipolar organic compoundorganic oxidethiophenolc-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumthiolactonenitrobenzenenitroaromatic compoundthiocarboxylic acid or derivativessulfenyl compoundthiocarboxylic acid esterorganic 1,3-dipolar compoundaromatic homomonocyclic compoundorganic oxygen compoundhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundorganic hyponitrite |
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