| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:09:31 UTC |
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| Update Date | 2025-03-25 00:57:13 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02223368 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H11I4NO9S |
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| Molecular Mass | 900.6333 |
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| SMILES | NC(Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2C(=O)O)c(I)c1)C(=O)O |
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| InChI Key | DTKZMCWOUILCRW-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-carboxy-2-haloaromatic compounds2-halobenzoic acids4-halobenzoic acidsalpha amino acidsamphetamines and derivativesaryl iodidesbenzoic acidsbenzoyl derivativescarbonyl compoundsdiarylethersdicarboxylic acids and derivativesdiphenylethershalobenzoic acidshydrocarbon derivativesiodobenzenesmonoalkylaminesorganic oxidesorganoiodidesorganonitrogen compoundsorganopnictogen compoundsphenol ethersphenoxy compoundsphenylpropanoic acidsphenylsulfatessulfuric acid monoestersvinylogous halides |
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| Substituents | phenol ethermonocyclic benzene moiety2-halobenzoic acidcarboxylic acidbenzoyliodobenzeneorganoiodidephenylsulfateorganonitrogen compoundalpha-amino acid1-carboxy-2-haloaromatic compoundhalobenzoic acid4-halobenzoic acidvinylogous halidearyl halide4-halobenzoic acid or derivativesaromatic homomonocyclic compounddicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic aminehalobenzenephenoxy compounddiaryl ethersulfuric acid monoestercarbonyl groupether3-phenylpropanoic-acidorganohalogen compoundorganic oxideorganopnictogen compoundarylsulfatebenzoic acidamphetamine or derivativesorganic sulfuric acid or derivativesbenzoic acid or derivativeshalobenzoic acid or derivatives2-halobenzoic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsulfate-esterbenzenoidaryl iodideorganic nitrogen compoundsulfuric acid esterdiphenyletherorganooxygen compound |
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