| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:18:51 UTC |
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| Update Date | 2025-03-21 18:35:51 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00107558 |
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| Frequency | 25.0 |
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| Structure | |
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| Chemical Formula | C12H15NO3S |
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| Molecular Mass | 253.0773 |
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| SMILES | CC(=O)NCCSCc1ccc(C(=O)O)cc1 |
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| InChI Key | PDTRCZWHZSLRQC-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 | benzoic acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | acetamidesbenzoyl derivativescarbonyl compoundscarboxylic acidsdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | carbonyl groupcarboxylic acidbenzoylorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compoundbenzoic acidacetamidesulfenyl compounddialkylthioethercarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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