| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:09:09 UTC |
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| Update Date | 2025-03-21 18:31:03 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00084106 |
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| Frequency | 34.1 |
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| Structure | |
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| Chemical Formula | C9H11NO6S |
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| Molecular Mass | 261.0307 |
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| SMILES | CC(Nc1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | XLGFVZHYGSDYOS-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 | alanine and derivativesalpha amino acidsamino acidscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsphenoxy compoundsphenylalkylaminessecondary alkylarylaminessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidamino acid or derivativesamino acidalpha-amino acid or derivativescarboxylic acid derivativephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundsecondary aminesecondary aliphatic/aromatic aminearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundphenylalkylaminealanine or derivativessulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esteramineorganooxygen compound |
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