| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:54:21 UTC |
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| Update Date | 2025-03-25 00:51:39 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02188434 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H14BrNO5 |
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| Molecular Mass | 331.0055 |
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| SMILES | CC(O)C(=O)NC(Cc1ccc(O)c(Br)c1)C(=O)O |
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| InChI Key | UMDAOPBIGXACEJ-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 | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidsamphetamines and derivativesaryl bromidesbromobenzenescarbonyl compoundscarboxylic acidshalophenolshydrocarbon derivativesmonocarboxylic acids and derivativesn-acyl-alpha amino acidso-bromophenolsorganic oxidesorganobromidesorganonitrogen compoundsorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidssecondary alcoholssecondary carboxylic acid amides |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidorganohalogen compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compound2-bromophenolamphetamine or derivativesn-acyl-alpha amino acid or derivativesalcoholtyrosine or derivativesn-acyl-alpha-amino acidbromobenzenecarboxamide grouparyl halidearomatic homomonocyclic compound2-halophenolsecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsecondary alcoholorganobromidephenolhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzenearyl bromideorganooxygen compound |
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