| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:17:18 UTC |
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| Update Date | 2025-03-21 18:35:04 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00103718 |
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| Frequency | 26.2 |
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| Structure | |
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| Chemical Formula | C8H9NO6S |
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| Molecular Mass | 247.0151 |
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| SMILES | Nc1ccc(C(=O)OCOS(=O)(=O)O)cc1 |
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| InChI Key | QTPXMLJYAITEKP-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 | benzoic acids and derivatives |
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| Direct Parent | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl sulfatesamino acids and derivativesbenzoyl derivativescarboxylic acid estershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganooxygen compoundsorganopnictogen compoundsprimary aminessulfuric acid monoesters |
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| Substituents | sulfuric acid monoesteramino acid or derivativesbenzoylbenzoate estercarboxylic acid derivativeorganic oxidealkyl sulfateorganonitrogen compoundorganopnictogen compoundorganic sulfuric acid or derivativesaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersulfate-esterhydrocarbon derivativeprimary amineorganic nitrogen compoundsulfuric acid esteramineorganooxygen compound |
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