| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:40:31 UTC |
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| Update Date | 2025-03-21 17:58:45 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00016497 |
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| Frequency | 258.8 |
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| Structure | |
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| Chemical Formula | C15H15NO11S |
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| Molecular Mass | 417.0366 |
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| SMILES | O=C(O)C1OC(Oc2ccc3cccc(OS(=O)(=O)O)c3n2)C(O)C(O)C1O |
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| InChI Key | MODGRPNXQYZHIV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | carbohydrates and carbohydrate conjugates |
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| Direct Parent | o-glucuronides |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 2-halopyridinesacetalsarylsulfatesazacyclic compoundsbenzenoidsbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsglucuronic acid derivativesheteroaromatic compoundshydrocarbon derivativeshydroxypyridinesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanespolyhalopyridinespyran carboxylic acidsquinolones and derivativessecondary alcoholssulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarbonyl groupcarboxylic acidpolyhalopyridineo-glucuronidemonosaccharidecarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetalaromatic heteropolycyclic compoundorganonitrogen compoundquinolineorganopnictogen compoundarylsulfate2-halopyridineoxaneorganoheterocyclic compoundalcoholquinolonepyran carboxylic acid or derivativesorganic sulfuric acid or derivativesazacycleheteroaromatic compoundhydroxypyridinehydroxy acidoxacyclemonocarboxylic acid or derivativespyridinepyransecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid ester |
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