| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:10:19 UTC |
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| Update Date | 2025-03-21 18:31:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00086852 |
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| Frequency | 32.8 |
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| Structure | |
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| Chemical Formula | C8H7NO6S |
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| Molecular Mass | 244.9994 |
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| SMILES | O=CNc1ccc(S(=O)(=O)O)cc1C(=O)O |
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| InChI Key | PIBWWJXMXAIUFW-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 | benzoic acids and derivatives |
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| Direct Parent | acylaminobenzoic acid and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-carboxy-2-haloaromatic compounds1-sulfo,2-unsubstituted aromatic compounds3-sulfobenzoic acidsanilidesarylsulfonic acids and derivativesbenzenesulfonyl compoundsbenzoic acidsbenzoyl derivativescarbonyl compoundshydrocarbon derivativesmonocarboxylic acids and derivativesn-arylamidesorganic oxidesorganopnictogen compoundsorganosulfonic acidssecondary carboxylic acid amidessulfonylsvinylogous amides |
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| Substituents | organosulfonic acid or derivativescarbonyl groupcarboxylic acidsulfobenzoic acidorganosulfonic acidbenzoyln-arylamidebenzenesulfonateorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compound3-sulfobenzoic acid1-carboxy-2-haloaromatic compoundbenzoic acidbenzenesulfonyl groupvinylogous amideacylaminobenzoic acid or derivatives1-sulfo,2-unsubstituted aromatic compoundcarboxamide grouparomatic homomonocyclic compoundanilidesecondary carboxylic acid amidemonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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