| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:07:54 UTC |
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| Update Date | 2025-03-21 18:30:09 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00081196 |
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| Frequency | 35.7 |
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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 | COc1ccc(C2SCC(=O)N2CC(=O)O)cc1 |
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| InChI Key | VPBWUBYUZCKEON-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 | alpha amino acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersanisolesazacyclic compoundscarbonyl compoundscarboxylic acidsdialkylthioethershydrocarbon derivativeslactamsmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundstertiary carboxylic acid amidesthiazolidines |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupetherlactamcarboxylic acidaromatic heteromonocyclic compoundalkyl aryl etherorganic oxidetertiary carboxylic acid amideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundazacycledialkylthioethercarboxamide groupmethoxybenzenemonocarboxylic acid or derivativesorganic oxygen compoundthioetheranisolehydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundorganooxygen compoundthiazolidine |
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