| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:48:53 UTC |
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| Update Date | 2025-03-25 00:49:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02175931 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H15NO4S |
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| Molecular Mass | 281.0722 |
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| SMILES | CCC(=O)NC(CSC(=O)c1ccccc1)C(=O)O |
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| InChI Key | SKWQHBLWYTZLEW-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 | n-acyl-alpha amino acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsbenzenecarbothioic s-acidsbenzoyl derivativescarbodithioic acidscarbonyl compoundscarbothioic s-acidscarbothioic s-esterscarboxylic acidscysteine and derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compoundsthiobenzoic acids and derivativesthioestersthiolactones |
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| Substituents | monocyclic benzene moietybenzenecarbothioic s-acidcarbonyl groupcarboxylic acidbenzoylorganosulfur compoundcarbothioic s-esterorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundthiolactonethiobenzoic acid or derivativesthiocarboxylic acid or derivativessulfenyl compoundn-acyl-alpha-amino acidthiocarboxylic acid estercarbodithioic acidbenzoic acid or derivativescarboxamide groupcarbothioic s-acidaromatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundcysteine or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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