| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:52:40 UTC |
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| Update Date | 2025-03-25 00:51:03 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02184547 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C20H24N3O6+ |
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| Molecular Mass | 402.166 |
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| SMILES | NC(CCc1c(C(=O)O)ccc[n+]1Cc1ccc(CC(N)C(=O)O)cc1)C(=O)O |
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| InChI Key | DPAUWWKZDALSDJ-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 2-halopyridinesalpha amino acidsamphetamines and derivativesazacyclic compoundsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativeshydroxypyridinesmonoalkylaminesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanoic acidspolyhalopyridinespyridine-3-carboxylic acidstricarboxylic acids and derivativesvinylogous amides |
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| Substituents | pyridine carboxylic acid or derivativesmonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidpyridine-3-carboxylic acidpolyhalopyridinetricarboxylic acid or derivativesorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compound2-halopyridineorganic cationorganoheterocyclic compoundamphetamine or derivativesvinylogous amideazacycleheteroaromatic compoundhydroxypyridinepyridinephenylalanine or derivativesorganic oxygen compoundpyridine carboxylic acidhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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