| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:02:33 UTC |
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| Update Date | 2025-03-25 00:54:33 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02207073 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H12ClN2O4+ |
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| Molecular Mass | 283.048 |
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| SMILES | O=C(O)C1=CC([n+]2ccc(Cl)cc2)CC(C(=O)O)N1 |
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| InChI Key | RCQNWQBCPOMDKF-UHFFFAOYSA-O |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | alpha amino acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | amino acidsaryl chloridesazacyclic compoundscarbonyl compoundscarboxylic acidsdialkylaminesdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativeshydroxypyridinesorganic cationsorganic oxidesorganochloridesorganopnictogen compoundstetrahydropyridines |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundamino acidorganochlorideorganohalogen compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic cationorganoheterocyclic compoundaryl chloridesecondary aliphatic amineazacycleheteroaromatic compoundhydroxypyridinetetrahydropyridinesecondary aminearyl halidepyridineorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamine |
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