| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:56:07 UTC |
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| Update Date | 2025-03-21 18:04:50 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00053042 |
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| Frequency | 61.1 |
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| Structure | |
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| Chemical Formula | C12H17ClNO3+ |
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| Molecular Mass | 258.0891 |
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| SMILES | C[N+](C)(C)C(Cc1ccc(O)c(Cl)c1)C(=O)O |
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| InChI Key | IFGSXHDSYYPDTG-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 | tyrosine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidsaminesamphetamines and derivativesaryl chloridescarbonyl compoundscarboxylic acidschlorobenzeneshalophenolshydrocarbon derivativesmonocarboxylic acids and derivativeso-chlorophenolsorganic cationsorganic oxidesorganic saltsorganochloridesorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidstetraalkylammonium salts |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganochloride1-hydroxy-2-unsubstituted benzenoidorganohalogen compoundorganic oxidealpha-amino acidorganonitrogen compoundorganopnictogen compoundorganic cationorganic saltamphetamine or derivativesaryl chloride2-chlorophenolchlorobenzenetyrosine or derivativestetraalkylammonium saltquaternary ammonium saltaryl halidearomatic homomonocyclic compound2-halophenolmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
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