| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:22:39 UTC |
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| Update Date | 2025-03-21 18:37:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00116783 |
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| Frequency | 22.5 |
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| Structure | |
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| Chemical Formula | C17H16O6S |
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| Molecular Mass | 348.0668 |
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| SMILES | O=C1CCC(Cc2cccc(OS(=O)(=O)c3ccc(O)cc3)c2)O1 |
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| InChI Key | UQWIWYSGUHAXDZ-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 | benzenesulfonate esters |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsarylsulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acid estersoxacyclic compoundsphenoxy compoundssulfonylstetrahydrofurans |
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| Substituents | organosulfonic acid or derivativesbenzenesulfonate estercarbonyl grouparomatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundcarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundbenzenesulfonyl grouptetrahydrofuranorganosulfonic acid estergamma butyrolactoneoxacyclemonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativescarboxylic acid esterphenolhydrocarbon derivativephenoxy compoundorganooxygen compound |
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