| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:49:42 UTC |
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| Update Date | 2025-03-25 00:49:58 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02177858 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C7H5NO6S |
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| Molecular Mass | 230.9838 |
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| SMILES | N#Cc1c(O)cc(O)cc1OS(=O)(=O)O |
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| InChI Key | UEUSSQKBBISFGX-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 | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsbenzonitrileshydrocarbon derivativesnitrilesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsphenoxy compoundsresorcinolssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoesternitrile1-hydroxy-2-unsubstituted benzenoidresorcinolphenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundcarbonitrile1-hydroxy-4-unsubstituted benzenoidbenzonitrilearomatic homomonocyclic compoundorganic oxygen compoundsulfate-esterphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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