| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:20:26 UTC |
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| Update Date | 2025-03-25 01:01:15 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02248093 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H11IN2O5S |
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| Molecular Mass | 385.9433 |
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| SMILES | NC(=O)C(N)Cc1ccc(OS(=O)(=O)O)c(I)c1 |
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| InChI Key | BIHXXHGSAWESEM-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 | alpha amino acidsamphetamines and derivativesaryl iodidescarbonyl compoundscarboxylic acids and derivativesfatty amideshydrocarbon derivativesiodobenzenesmonoalkylaminesorganic oxidesorganoiodidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatesprimary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | primary carboxylic acid amidefatty acylmonocyclic benzene moietysulfuric acid monoestercarbonyl groupfatty amideorganohalogen compoundiodobenzeneorganoiodidephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesorganic sulfuric acid or derivativescarboxamide grouparyl halidearomatic homomonocyclic compoundphenylalanine or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic aminearyl iodideorganic nitrogen compoundhalobenzenephenoxy compoundsulfuric acid esterorganooxygen compound |
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