| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:16:20 UTC |
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| Update Date | 2025-03-25 00:59:40 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02238569 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H13NO4S |
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| Molecular Mass | 267.0565 |
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| SMILES | O=C(O)CNC(=O)CSCC(=O)c1ccccc1 |
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| InChI Key | MNLRLXNVTUTOTG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | acyl glycines |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl-phenylketonesalpha amino acidsaryl alkyl ketonesbenzoyl derivativescarboxylic acidsdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaryl alkyl ketonebenzoylorganosulfur compoundketoneorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundsulfenyl compounddialkylthioethercarboxamide groupn-acylglycinephenylketonearomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativebenzenoidorganic nitrogen compoundalkyl-phenylketoneorganooxygen compoundaryl ketone |
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