| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:06:51 UTC |
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| Update Date | 2025-03-25 00:56:15 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02217155 |
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| Frequency | 0.5 |
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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 | Nc1ccccc1C(=O)CCSCCC(=O)O |
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| InChI Key | DJSMIQDGQJCCNQ-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 | carbonyl compounds |
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| Direct Parent | alkyl-phenylketones |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | amino acidsaryl alkyl ketonesbenzoyl derivativescarboxylic acidsdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsprimary aminessulfenyl compoundsvinylogous amides |
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| Substituents | monocyclic benzene moietycarboxylic acidaryl alkyl ketoneamino acid or derivativesamino acidbenzoylorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundorganopnictogen compoundvinylogous amidesulfenyl compounddialkylthioetheraromatic homomonocyclic compoundmonocarboxylic acid or derivativesthioetherhydrocarbon derivativebenzenoidprimary amineorganic nitrogen compoundaminealkyl-phenylketone |
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