| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:02:59 UTC |
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| Update Date | 2025-03-21 18:07:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00069305 |
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| Frequency | 43.6 |
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| Structure | |
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| Chemical Formula | C9H10O6S |
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| Molecular Mass | 246.0198 |
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| SMILES | COc1ccc(CC(=O)O)cc1S(=O)(=O)O |
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| InChI Key | KBCZEVHZMHBKFJ-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 homomonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsalkyl aryl ethersanisolesarylsulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acidshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acidsphenoxy compoundssulfonyls |
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| Substituents | phenol etherorganosulfonic acid or derivativescarbonyl groupethercarboxylic acidorganosulfonic acidbenzenesulfonatealkyl aryl etherorganosulfur compoundcarboxylic acid derivativeorganic oxidebenzenesulfonyl group1-sulfo,2-unsubstituted aromatic compoundmethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativesanisolehydrocarbon derivativephenoxy compoundorganooxygen compound |
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