| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:43:17 UTC |
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| Update Date | 2025-03-21 17:59:42 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00022668 |
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| Frequency | 174.6 |
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| Structure | |
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| Chemical Formula | C9H13NO4S |
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| Molecular Mass | 231.0565 |
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| SMILES | CNCCc1ccc(OS(=O)(=O)O)cc1 |
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| InChI Key | CXXUTRUDZSJLCI-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 | dialkylamineshydrocarbon derivativesorganic oxidesorganooxygen compoundsorganopnictogen compoundsphenoxy compoundssulfuric acid monoesters |
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| Substituents | secondary aliphatic aminemonocyclic benzene moietysulfuric acid monoestersecondary aminearomatic homomonocyclic compoundphenylsulfateorganic oxideorganic oxygen compoundorganonitrogen compoundorganopnictogen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundamine |
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