| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:15:25 UTC |
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| Update Date | 2025-03-25 00:59:20 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02236518 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14NO5S+ |
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| Molecular Mass | 296.0587 |
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| SMILES | COc1ccc2cc3[n+](cc2c1OS(=O)(=O)O)CCC3 |
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| InChI Key | LENXRQBYFJYLMZ-UHFFFAOYSA-O |
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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 | isoquinolines and derivatives |
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| Direct Parent | isoquinolines and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 2-halopyridinesalkyl aryl ethersanisolesarylsulfatesazacyclic compoundsheteroaromatic compoundshydrocarbon derivativeshydroxypyridinesmethylpyridinesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundspolyhalopyridinessulfuric acid monoesters |
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| Substituents | phenol ethersulfuric acid monoesteretherpolyhalopyridinealkyl aryl etherorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundarylsulfate2-halopyridineorganic cationorganic sulfuric acid or derivativesazacycleheteroaromatic compoundhydroxypyridinemethylpyridinepyridineorganic oxygen compoundanisoleisoquinolinesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
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