| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:54:32 UTC |
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| Update Date | 2025-03-21 18:04:15 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00049405 |
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| Frequency | 66.8 |
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| Structure | |
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| Chemical Formula | C20H19NO6S |
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| Molecular Mass | 401.0933 |
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| SMILES | COc1ccc(C2Sc3ccccc3N(CC(=O)O)C(=O)C2OC(C)=O)cc1 |
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| InChI Key | BQHXMECABFSGQH-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 ethersalkylarylthioethersalpha amino acidsanisolesazacyclic 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 acidalpha-amino acid or derivativesalkyl aryl etheralkylarylthioethercarboxylic acid derivativearyl thioetherorganic oxidearomatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundalpha-amino acidorganopnictogen compoundbenzothiazepineazacyclecarboxamide groupmethoxybenzeneorganic oxygen compoundthioetheranisolecarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundorganooxygen compound |
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