| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:38:08 UTC |
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| Update Date | 2025-03-25 00:45:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02151435 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H7NO6S |
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| Molecular Mass | 256.9994 |
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| SMILES | N#Cc1cc(CC(=O)O)ccc1OS(=O)(=O)O |
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| InChI Key | CKGBZTJWRDGVCQ-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 | benzonitrilescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupnitrilecarboxylic acidcarboxylic acid derivativephenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundcarbonitrilebenzonitrilearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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