| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:36 UTC |
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| Update Date | 2025-03-25 00:56:30 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02218903 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C23H29N2O4S+ |
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| Molecular Mass | 429.1843 |
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| SMILES | COc1ccc(C2Sc3ccccc3N(CC[N+](C)(C)C)C(=O)C2OC(C)=O)cc1 |
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| InChI Key | AYLIWOWBLKJXIV-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 ethersalkylarylthioethersaminesanisolesazacyclic compoundscarbonyl compoundscarboxylic acid estershydrocarbon derivativeslactamsmethoxybenzenesmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganic saltsorganopnictogen compoundsphenoxy compoundstertiary carboxylic acid amidestetraalkylammonium salts |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupetherlactamalkyl aryl etheralkylarylthioethercarboxylic acid derivativearyl thioetherorganic oxidearomatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundorganopnictogen compoundbenzothiazepineorganic cationorganic salttetraalkylammonium saltazacyclequaternary ammonium saltcarboxamide groupmethoxybenzenemonocarboxylic acid or derivativesorganic oxygen compoundthioetheranisolecarboxylic acid esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundamineorganooxygen compound |
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