| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:37:31 UTC |
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| Update Date | 2025-03-25 00:45:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02150010 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H16ClINO3+ |
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| Molecular Mass | 383.9858 |
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| SMILES | C[N+](C)(C)C(Cc1cc(Cl)c(O)c(I)c1)C(=O)O |
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| InChI Key | VDWSYEBJDRTMDP-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 | alpha amino acidsaminesamphetamines and derivativesaryl chloridesaryl iodidescarbonyl compoundscarboxylic acidschlorobenzeneshalophenolshydrocarbon derivativesiodobenzenesmonocarboxylic acids and derivativeso-chlorophenolso-iodophenolsorganic cationsorganic oxidesorganic saltsorganochloridesorganoiodidesorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidstetraalkylammonium salts |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganochlorideorganohalogen compoundiodobenzeneorganoiodideorganic oxidealpha-amino acidorganonitrogen compoundorganopnictogen compoundorganic cationorganic saltamphetamine or derivativesaryl chloride2-chlorophenolchlorobenzenetyrosine or derivativestetraalkylammonium saltquaternary ammonium salt2-iodophenolaryl halidearomatic homomonocyclic compound2-halophenolmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundphenolhydrocarbon derivativebenzenoidaryl iodideorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
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