| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:46:44 UTC |
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| Update Date | 2025-03-21 18:01:03 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00030680 |
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| Frequency | 121.0 |
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| Structure | |
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| Chemical Formula | C9H11NO5S |
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| Molecular Mass | 245.0358 |
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| SMILES | NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | ALQIUGWFHKQQHV-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 acidsamphetamines and derivativesarylsulfonic acids and derivativesbenzenesulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsorganosulfonic acidsphenylpropanoic acidssulfonyls |
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| Substituents | organosulfonic acid or derivativesmonocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganosulfonic acidbenzenesulfonateorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesbenzenesulfonyl group1-sulfo,2-unsubstituted aromatic compoundaromatic homomonocyclic compoundmonocarboxylic acid or derivativessulfonylphenylalanine or derivativesorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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