| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:45:26 UTC |
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| Update Date | 2025-03-25 00:48:24 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02168026 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H17NO5S |
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| Molecular Mass | 299.0827 |
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| SMILES | CC(CSCC(N)C(=O)O)C(=O)c1ccc(O)cc1O |
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| InChI Key | MKGKIWQBUQYQFD-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 | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalpha amino acidsaryl alkyl ketonesbenzoyl derivativescarboxylic acidscysteine and derivativesdialkylthioethershydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanesresorcinolssulfenyl compoundsvinylogous acids |
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| Substituents | monocyclic benzene moietycarboxylic acidaryl alkyl ketonebenzoyl1-hydroxy-2-unsubstituted benzenoidalpha-amino acid or derivativesorganosulfur compoundcarboxylic acid derivativeresorcinolphenylpropaneorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundsulfenyl compounddialkylthioether1-hydroxy-4-unsubstituted benzenoidaromatic homomonocyclic compoundvinylogous acidmonocarboxylic acid or derivativesthioethercysteine or derivativesphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundalkyl-phenylketone |
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