| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:24:44 UTC |
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| Update Date | 2025-03-21 18:38:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00121745 |
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| Frequency | 21.3 |
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| Structure | |
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| Chemical Formula | C21H21NO6S |
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| Molecular Mass | 415.109 |
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| SMILES | COc1ccc(C2Sc3ccccc3N(CCC(=O)O)C(=O)C2OC(C)=O)cc1 |
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| InChI Key | PNRQXEQBQARNKN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | benzothiazepines |
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| Subclass | benzothiazepines |
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| Direct Parent | benzothiazepines |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alkyl aryl ethersalkylarylthioethersanisolesazacyclic compoundscarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativeslactamsmethoxybenzenesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundstertiary carboxylic acid amides |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupetherlactamcarboxylic acidalkyl aryl etheralkylarylthioethercarboxylic acid derivativearyl thioetherorganic oxidearomatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundorganopnictogen compoundbenzothiazepineazacyclecarboxamide groupmethoxybenzeneorganic oxygen compoundthioetheranisolecarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundorganooxygen compound |
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