| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:04:43 UTC |
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| Update Date | 2025-03-21 18:28:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00073475 |
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| Frequency | 40.6 |
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| Structure | |
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| Chemical Formula | C17H16O5S |
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| Molecular Mass | 332.0718 |
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| SMILES | O=C1CCC(Cc2cccc(OS(=O)(=O)c3ccccc3)c2)O1 |
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| InChI Key | FYSCQRAGNYBCJG-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 | arylsulfonic 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 compoundorganosulfur compoundcarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundbenzenesulfonyl grouptetrahydrofuranorganosulfonic acid estergamma butyrolactoneoxacyclemonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativescarboxylic acid esterhydrocarbon derivativephenoxy compoundorganooxygen compound |
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