| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:52:39 UTC |
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| Update Date | 2025-03-25 00:51:03 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02184483 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H20N2O7S |
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| Molecular Mass | 408.0991 |
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| SMILES | NC(Cc1ccc(OS(=O)(=O)c2ccc(CC(N)C(=O)O)cc2)cc1)C(=O)O |
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| InChI Key | UJEAFDRIXGIBOW-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 | alpha amino acidsamphetamines and derivativesarylsulfonic acids and derivativesbenzenesulfonate estersbenzenesulfonyl compoundscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsorganosulfonic acid estersphenoxy compoundsphenylpropanoic acidssulfonyls |
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| Substituents | organosulfonic acid or derivativesmonocyclic benzene moietybenzenesulfonate estercarbonyl groupcarboxylic acid3-phenylpropanoic-acidbenzenesulfonateorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesbenzenesulfonyl grouporganosulfonic acid esteraromatic homomonocyclic compoundsulfonylphenylalanine or derivativesorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundorganooxygen compound |
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