| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:16:14 UTC |
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| Update Date | 2025-03-25 00:59:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02238370 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H17ClN2O4 |
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| Molecular Mass | 396.0877 |
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| SMILES | O=C(O)C1=CC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC(C(=O)O)N1 |
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| InChI Key | JVLRFBKLNMSUKT-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 | benzocycloheptapyridines |
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| Subclass | benzocycloheptapyridines |
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| Direct Parent | benzocycloheptapyridines |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 2-halopyridinesalpha amino acidsamino acidsaryl chloridesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsdialkylaminesdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativeshydroxypyridinesorganic oxidesorganochloridesorganopnictogen compoundspolyhalopyridinestetrahydropyridines |
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| Substituents | carbonyl groupcarboxylic acidamino acid or derivativesamino acidpolyhalopyridineorganochloridealpha-amino acid or derivativescarboxylic acid derivativeorganohalogen compoundorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compound2-halopyridinearyl chloridesecondary aliphatic amineazacycleheteroaromatic compoundhydroxypyridinetetrahydropyridinesecondary aminearyl halidepyridineorganic oxygen compoundbenzocycloheptapyridinedicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundamine |
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