| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:17 UTC |
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| Update Date | 2025-03-25 00:46:15 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02154186 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H15BrINO5 |
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| Molecular Mass | 506.9178 |
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| SMILES | COc1cc(O)ccc1Oc1c(Br)cc(CC(N)C(=O)O)cc1I |
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| InChI Key | CCQSQVGYNLYFHC-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 benzenoidsalkyl aryl ethersalpha amino acidsamphetamines and derivativesanisolesaryl bromidesaryl iodidesbromobenzenesbromodiphenyl etherscarbonyl compoundscarboxylic acidsdiarylethershydrocarbon derivativesiodobenzenesmethoxybenzenesmethoxyphenolsmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganobromidesorganoiodidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acids |
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| Substituents | diaryl etherphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acid3-phenylpropanoic-acidmethoxyphenolbromodiphenyl ether1-hydroxy-2-unsubstituted benzenoidalkyl aryl etherorganohalogen compoundiodobenzeneorganoiodideorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesbromobenzenemethoxybenzenearyl halidearomatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundanisoleorganobromidephenolhydrocarbon derivativebenzenoidprimary aliphatic aminearyl iodideorganic nitrogen compoundhalobenzenephenoxy compoundaryl bromidediphenyletherorganooxygen compound |
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