| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:11:23 UTC |
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| Update Date | 2025-03-21 18:32:07 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00089312 |
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| Frequency | 31.6 |
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| Structure | |
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| Chemical Formula | C13H16N2O5 |
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| Molecular Mass | 280.1059 |
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| SMILES | NC(CC(=O)c1ccc(CC(N)C(=O)O)cc1)C(=O)O |
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| InChI Key | KTRRLWQGPVKXKZ-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 | alkyl-phenylketonesalpha amino acidsamphetamines and derivativesaryl alkyl ketonesbenzoyl derivativesbutyrophenonescarboxylic acidsdicarboxylic acids and derivativesgamma-keto acids and derivativeshydrocarbon derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanoic acids |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaryl alkyl ketone3-phenylpropanoic-acidbenzoylketoneorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesphenylketonegamma-keto acidbutyrophenonearomatic homomonocyclic compoundphenylalanine or derivativesorganic oxygen compoundketo aciddicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundalkyl-phenylketoneorganooxygen compoundaryl ketone |
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