| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:57:21 UTC |
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| Update Date | 2025-03-21 18:05:16 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00055883 |
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| Frequency | 57.2 |
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| Structure | |
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| Chemical Formula | C27H25N3O6S |
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| Molecular Mass | 519.1464 |
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| SMILES | O=CN1c2ccccc2Sc2ccccc2C1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
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| InChI Key | PGAJKZGLLJDCPL-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 | dibenzothiazepines |
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| Direct Parent | dibenzothiazepines |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alpha amino acidsamino acidsazacyclic compoundsbenzoyl derivativescarbonyl compoundscarboxylic acidsdiarylthioethersdicarboxylic acids and derivativesglutamic acid and derivativeshippuric acids and derivativeshydrocarbon derivativesn-acyl-alpha amino acidsorganic oxidesorganopnictogen compoundsphenylalkylaminessecondary alkylarylaminessecondary carboxylic acid amidestertiary carboxylic acid amides |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidamino acid or derivativesamino acidbenzoylalpha-amino acid or derivativescarboxylic acid derivativearyl thioetherbenzamidedibenzothiazepineorganic oxidearomatic heteropolycyclic compoundtertiary carboxylic acid amideorganonitrogen compoundalpha-amino acidorganopnictogen compounddiarylthioethern-acyl-alpha amino acid or derivativesazacyclen-acyl-alpha-amino acidhippuric acid or derivativesbenzoic acid or derivativesglutamic acid or derivativessecondary aminecarboxamide groupsecondary aliphatic/aromatic aminesecondary carboxylic acid amideorganic oxygen compoundthioetherdicarboxylic acid or derivativesphenylalkylaminehydrocarbon derivativebenzenoidorganic nitrogen compoundamineorganooxygen compound |
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