| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:49:52 UTC |
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| Update Date | 2025-03-21 18:02:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00038270 |
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| Frequency | 91.5 |
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| Structure | |
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| Chemical Formula | C15H13BrINO4 |
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| Molecular Mass | 476.9073 |
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| SMILES | NC(Cc1cc(Br)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O |
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| InChI Key | JJTDNFPOBUGIKP-UHFFFAOYSA-N |
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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 homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidsamphetamines and derivativesaryl bromidesaryl iodidesbromobenzenesbromodiphenyl etherscarbonyl compoundscarboxylic acidsdiarylethershydrocarbon derivativesiodobenzenesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganobromidesorganoiodidesorganonitrogen compoundsorganopnictogen compoundsphenol ethersphenoxy compoundsphenylpropanoic acids |
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| Substituents | diaryl etherphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acid3-phenylpropanoic-acidbromodiphenyl ether1-hydroxy-2-unsubstituted benzenoidorganohalogen compoundiodobenzeneorganoiodideorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesbromobenzenearyl halidearomatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundorganobromidephenolhydrocarbon derivativebenzenoidprimary aliphatic aminearyl iodideorganic nitrogen compoundhalobenzenephenoxy compoundaryl bromidediphenyletherorganooxygen compound |
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