| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:55:45 UTC |
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| Update Date | 2025-03-21 18:04:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00052231 |
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| Frequency | 62.3 |
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| Structure | |
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| Chemical Formula | C9H9NO6S |
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| Molecular Mass | 259.0151 |
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| SMILES | O=C(O)C1Cc2cc(OS(=O)(=O)O)ccc2N1 |
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| InChI Key | PPYHCJMYJDIXGI-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 | indoles and derivatives |
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| Subclass | indolecarboxylic acids and derivatives |
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| Direct Parent | indolecarboxylic acids |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alpha amino acidsamino acidsarylsulfatesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidshydrocarbon derivativesindolesindolinesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundssecondary alkylarylaminessulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarbonyl groupcarboxylic acidamino acid or derivativesamino acidindolealpha-amino acid or derivativescarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfatedihydroindoleorganic sulfuric acid or derivativesazacyclesecondary aminesecondary aliphatic/aromatic aminemonocarboxylic acid or derivativesorganic oxygen compoundindolecarboxylic acidsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid esteramineorganooxygen compound |
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