| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:16:37 UTC |
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| Update Date | 2025-03-21 18:34:42 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00102026 |
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| Frequency | 26.7 |
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| Structure | |
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| Chemical Formula | C10H11NO7S |
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| Molecular Mass | 289.0256 |
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| SMILES | NC(CC(=O)c1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | NKMXFCYRJJSLCA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | carbonyl compounds |
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| Direct Parent | alkyl-phenylketones |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsaryl alkyl ketonesbenzoyl derivativesbutyrophenonescarboxylic acidsgamma-keto acids and derivativeshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarboxylic acidaryl alkyl ketonebenzoylalpha-amino acid or derivativescarboxylic acid derivativephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateorganic sulfuric acid or derivativesgamma-keto acidbutyrophenonearomatic homomonocyclic compoundmonocarboxylic acid or derivativesketo acidsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esteralkyl-phenylketone |
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