| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:09:43 UTC |
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| Update Date | 2025-03-25 00:57:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02223825 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H14N2O3S |
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| Molecular Mass | 266.0725 |
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| SMILES | NC(CC(=O)N1CCSc2ccccc21)C(=O)O |
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| InChI Key | SQFNJTDWKPYIOX-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 | asparagine and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1,4-thiazinesalkylarylthioethersalpha amino acidsazacyclic compoundsbenzenoidsbenzothiazinescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundstertiary carboxylic acid amides |
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| Substituents | carbonyl groupcarboxylic acidbenzothiazinealkylarylthioetheraryl thioetherorganic oxidearomatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundalpha-amino acidorganopnictogen compoundasparagine or derivativesorganoheterocyclic compoundpara-thiazineazacyclecarboxamide groupmonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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