| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:36:37 UTC |
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| Update Date | 2025-03-21 17:57:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00007579 |
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| Frequency | 663.3 |
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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 | COc1cc(CC(N)=O)ccc1OS(=O)(=O)O |
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| InChI Key | JEFAYZWDWJPFCM-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 | alkyl aryl ethersanisolescarbonyl compoundscarboxylic acids and derivativeshydrocarbon derivativesmethoxybenzenesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylacetamidesprimary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | primary carboxylic acid amidephenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupetheralkyl aryl ethercarboxylic acid derivativephenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundphenylacetamidecarboxamide groupmethoxybenzenearomatic homomonocyclic compoundorganic oxygen compoundanisolesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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