| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:22:30 UTC |
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| Update Date | 2025-03-25 01:01:57 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02252791 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H17IN2O11 |
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| Molecular Mass | 527.9877 |
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| SMILES | NC(Cc1cc(I)c(OC2OC(C(=O)O)C(O)C(O)C2O)c([N+](=O)[O-])c1)C(=O)O |
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| InChI Key | FJXFOIFLRGBPPA-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 | acetalsalpha amino acidsamphetamines and derivativesaryl iodidesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativesiodobenzenesmonoalkylaminesmonosaccharidesnitroaromatic compoundsnitrobenzeneso-glucuronidesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganoiodidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenol ethersphenoxy compoundsphenylpropanoic acidspropargyl-type 1,3-dipolar organic compoundspyran carboxylic acidssecondary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarboxylic acido-glucuronidemonosaccharideiodobenzenepyran carboxylic acidorganoiodide1-o-glucuronidebeta-hydroxy acidsaccharideacetalc-nitro compoundorganonitrogen compoundalpha-amino acidoxaneorganoheterocyclic compoundnitrobenzenenitroaromatic compoundalcoholorganic 1,3-dipolar compoundaryl halidedicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic aminehalobenzenephenoxy compoundorganic hyponitritecarbonyl groupglucuronic acid or derivativesaromatic heteromonocyclic compound3-phenylpropanoic-acidallyl-type 1,3-dipolar organic compoundorganohalogen compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxideorganopnictogen compoundorganic oxoazaniumamphetamine or derivativespyran carboxylic acid or derivativeshydroxy acidoxacyclephenylalanine or derivativesorganic oxygen compoundpyransecondary alcoholbenzenoidaryl iodideorganic nitrogen compoundorganooxygen compound |
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