| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:16:56 UTC |
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| Update Date | 2025-03-25 00:59:54 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02239935 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C11H12O5S |
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| Molecular Mass | 256.0405 |
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| SMILES | O=C1CCC(Cc2ccccc2S(=O)(=O)O)O1 |
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| InChI Key | JJTGUSVIJJGYAC-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 | benzenesulfonic acids and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsarylsulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acidsoxacyclic compoundssulfonylstetrahydrofurans |
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| Substituents | organosulfonic acid or derivativescarbonyl grouparomatic heteromonocyclic compoundorganosulfonic acidbenzenesulfonateorganosulfur compoundcarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundbenzenesulfonyl group1-sulfo,2-unsubstituted aromatic compoundtetrahydrofurangamma butyrolactoneoxacyclemonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativescarboxylic acid esterhydrocarbon derivativeorganooxygen compound |
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