| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:31:01 UTC |
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| Update Date | 2025-03-21 18:41:50 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00136392 |
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| Frequency | 18.4 |
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| Structure | |
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| Chemical Formula | C16H18O3S |
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| Molecular Mass | 290.0977 |
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| SMILES | Cc1ccc(C(C)C)c(OS(=O)(=O)c2ccccc2)c1 |
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| InChI Key | YQLCAMLSOKUHTJ-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 homomonocyclic compounds |
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| Alternative Parents | aromatic monoterpenoidsarylsulfonic acids and derivativesbenzenesulfonyl compoundscumeneshydrocarbon derivativesmonocyclic monoterpenoidsorganic oxidesorganooxygen compoundsorganosulfonic acid estersphenoxy compoundsphenylpropanessulfonylstoluenes |
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| Substituents | monoterpenoidorganosulfonic acid or derivativesbenzenesulfonate estermonocyclic monoterpenoidp-cymeneorganosulfur compoundphenylpropaneorganic oxidecumenebenzenesulfonyl grouporganosulfonic acid esteraromatic homomonocyclic compoundsulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativephenoxy compoundtolueneorganooxygen compoundaromatic monoterpenoid |
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