| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:48:56 UTC |
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| Update Date | 2025-03-21 18:02:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00035968 |
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| Frequency | 98.7 |
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| Structure | |
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| Chemical Formula | C16H18BrN3O5 |
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| Molecular Mass | 411.043 |
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| SMILES | NC(CCC(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O)C(=O)O |
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| InChI Key | GOCWCSSDRDTWSI-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 | dipeptides |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alpha amino acidsaryl bromidesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesglutamine and derivativesheteroaromatic compoundshydrocarbon derivativesindolesmonoalkylaminesn-acyl aminesn-acyl-alpha amino acidsorganic oxidesorganobromidesorganonitrogen compoundsorganopnictogen compoundspyrrolessecondary carboxylic acid amides |
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| Substituents | fatty acylcarbonyl groupcarboxylic acidglutamine or derivativesindolefatty amidealpha-amino acid or derivativesorganohalogen compoundorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundn-acyl-alpha amino acid or derivativesazacyclen-acyl-alpha-amino acidheteroaromatic compoundindole or derivativescarboxamide groupn-acyl-aminearyl halidealpha-dipeptidesecondary carboxylic acid amideorganic oxygen compoundpyrroledicarboxylic acid or derivativesorganobromidehydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundaryl bromideorganooxygen compound |
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