| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:02:19 UTC |
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| Update Date | 2025-03-25 00:54:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02206513 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H15NO5S |
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| Molecular Mass | 321.0671 |
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| SMILES | O=C(O)C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)O |
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| InChI Key | DBOKMYFEKMHUEV-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 | 1-sulfo,2-unsubstituted aromatic compoundsalpha amino acidsamino acidsamphetamines and derivativesarylsulfonic acids and derivativesbenzenesulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsorganosulfonic acidsphenylalkylaminesphenylpropanoic acidssecondary alkylarylaminessulfonyls |
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| Substituents | organosulfonic acid or derivativesmonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidamino acidorganosulfonic acidbenzenesulfonateorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesbenzenesulfonyl group1-sulfo,2-unsubstituted aromatic compoundsecondary aminesecondary aliphatic/aromatic aminearomatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylphenylalanine or derivativesorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativesphenylalkylaminehydrocarbon derivativebenzenoidorganic nitrogen compoundamineorganooxygen compound |
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