| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:13:20 UTC |
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| Update Date | 2025-03-21 18:33:03 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00094028 |
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| Frequency | 29.6 |
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| Structure | |
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| Chemical Formula | C8H11NO5S |
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| Molecular Mass | 233.0358 |
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| SMILES | NCCc1cc(O)c(O)c(S(=O)(=O)O)c1 |
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| InChI Key | ZQXALAWSHXVRJR-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 | benzenesulfonic acids and derivatives |
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| Direct Parent | benzenesulfonic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids1-sulfo,2-unsubstituted aromatic compoundsarylsulfonic acids and derivativesbenzenesulfonyl compoundshydrocarbon derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsorganosulfonic acidssulfonyls |
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| Substituents | organosulfonic acid or derivatives1-sulfo,2-unsubstituted aromatic compoundorganosulfonic acid1-hydroxy-2-unsubstituted benzenoidbenzenesulfonateorganosulfur compound1-hydroxy-4-unsubstituted benzenoidaromatic homomonocyclic compoundorganic oxidesulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativesorganonitrogen compoundorganopnictogen compoundphenolhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compoundbenzenesulfonyl group |
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