| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:19:04 UTC |
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| Update Date | 2025-03-21 18:35:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00108092 |
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| Frequency | 24.8 |
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| Structure | |
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| Chemical Formula | C9H9IN2O5 |
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| Molecular Mass | 351.9556 |
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| SMILES | NC(Cc1cc(I)c(O)c([N+](=O)[O-])c1)C(=O)O |
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| InChI Key | XSSBNPSCHWGIBA-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 | tyrosine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsamphetamines and derivativesaryl iodidescarbonyl compoundscarboxylic acidshalophenolshydrocarbon derivativesiodobenzenesmonoalkylaminesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrobenzenesnitrophenolso-iodophenolsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganoiodidesorganonitrogen compoundsorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidallyl-type 1,3-dipolar organic compoundorganohalogen compoundiodobenzeneorganic nitro compoundorganoiodidepropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic oxoazaniumnitrophenolamphetamine or derivativesnitrobenzenenitroaromatic compoundtyrosine or derivatives2-iodophenolorganic 1,3-dipolar compoundaryl halidearomatic homomonocyclic compound2-halophenolmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundphenolhydrocarbon derivativebenzenoidprimary aliphatic aminearyl iodideorganic nitrogen compoundhalobenzeneorganooxygen compoundorganic hyponitrite |
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