| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:01:47 UTC |
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| Update Date | 2025-03-25 00:54:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02205334 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H13NO5 |
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| Molecular Mass | 251.0794 |
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| SMILES | NC(Cc1cccc(C(=O)CC(=O)O)c1)C(=O)O |
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| InChI Key | BVIHQYRTKITXFZ-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 derivativesbeta-hydroxy ketonesbeta-keto acids and derivativescarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanoic acids |
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| Substituents | beta-hydroxy ketonemonocyclic benzene moietycarbonyl groupcarboxylic acidaryl alkyl ketone3-phenylpropanoic-acidbenzoylbeta-keto acidketoneorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesphenylketonearomatic homomonocyclic compoundphenylalanine or derivativesorganic oxygen compoundketo aciddicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundalkyl-phenylketoneorganooxygen compoundaryl ketone |
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