| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:44 UTC |
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| Update Date | 2025-03-25 00:53:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02200661 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C28H27NO6S |
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| Molecular Mass | 505.1559 |
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| SMILES | COc1ccc(C2Sc3ccccc3N(Cc3ccc(C(C)C(=O)O)cc3)C(=O)C2OC(C)=O)cc1 |
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| InChI Key | XPNCDVOAIXGPLE-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 ethersalkylarylthioethersanisolesaromatic monoterpenoidsazacyclic compoundsbicyclic monoterpenoidscarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativeslactamsmethoxybenzenesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acidstertiary carboxylic acid amides |
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| Substituents | monoterpenoidphenol ethermonocyclic benzene moietycarbonyl groupetherlactamcarboxylic acidp-cymenealkyl aryl etheralkylarylthioethercarboxylic acid derivativearyl thioetherorganic oxide2-phenylpropanoic-acidaromatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundorganopnictogen compoundbenzothiazepineazacyclecarboxamide groupmethoxybenzeneorganic oxygen compoundthioetheranisolecarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativebicyclic monoterpenoidbenzenoidorganic nitrogen compoundphenoxy compoundorganooxygen compoundaromatic monoterpenoid |
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