| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:21:27 UTC |
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| Update Date | 2025-03-25 01:01:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02250445 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H9NO4S |
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| Molecular Mass | 227.0252 |
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| SMILES | O=C1Cc2ccc(S(=O)(=O)O)cc2CN1 |
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| InChI Key | UPPRMHCONGFOBK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | isoquinolines and derivatives |
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| Subclass | isoquinolones and derivatives |
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| Direct Parent | isoquinolones and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsarylsulfonic acids and derivativesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acids and derivativeshydrocarbon derivativeslactamsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsorganosulfonic acidssecondary carboxylic acid amidessulfonylstetrahydroisoquinolines |
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| Substituents | organosulfonic acid or derivativescarbonyl grouplactamorganosulfonic acidorganosulfur compoundcarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundtetrahydroisoquinolineorganopnictogen compoundisoquinolone1-sulfo,2-unsubstituted aromatic compoundazacyclecarboxamide groupsecondary carboxylic acid amidesulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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