| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:42:29 UTC |
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| Update Date | 2025-03-25 00:47:22 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02161265 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H20I3NO11 |
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| Molecular Mass | 842.8171 |
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| SMILES | NC(Cc1cc(I)c(Oc2cc(I)c(O)cc2OC2OC(C(=O)O)C(O)C(O)C2O)c(I)c1)C(=O)O |
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| InChI Key | ICQSDIGJOQGHHM-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 heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsacetalsalpha amino acidsamphetamines and derivativesaryl iodidesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdiarylethersdicarboxylic acids and derivativesdiphenylethersglucuronic acid derivativeshalophenolshydrocarbon derivativesiodobenzenesmonoalkylaminesmonosaccharideso-glucuronideso-iodophenolsorganic oxidesorganoiodidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenol ethersphenoxy compoundsphenylpropanoic acidspyran carboxylic acidssecondary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acido-glucuronidemonosaccharideiodobenzenepyran carboxylic acidorganoiodide1-o-glucuronidebeta-hydroxy acidsaccharideacetalorganonitrogen compoundalpha-amino acidoxaneorganoheterocyclic compoundalcohol2-iodophenolaryl halidedicarboxylic acid or derivativesphenolhydrocarbon derivativeprimary aliphatic aminehalobenzenephenoxy compounddiaryl ethercarbonyl groupetherglucuronic acid or derivativesaromatic heteromonocyclic compound3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidorganohalogen compoundorganic oxideorganopnictogen compoundamphetamine or derivativespyran carboxylic acid or derivativeshydroxy acid2-halophenoloxacyclephenylalanine or derivativesorganic oxygen compoundpyransecondary alcoholbenzenoidaryl iodideorganic nitrogen compounddiphenyletherorganooxygen compound |
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