| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:41:14 UTC |
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| Update Date | 2025-03-21 17:58:59 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00018047 |
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| Frequency | 230.9 |
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| Structure | |
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| Chemical Formula | C9H12N2O5S |
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| Molecular Mass | 260.0467 |
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| SMILES | NC(=O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 |
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| InChI Key | XNAWJPOVUJLIGR-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 derivativescarbonyl compoundscarboxylic acids and derivativesfatty amideshydrocarbon derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatesprimary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | primary carboxylic acid amidefatty acylmonocyclic benzene moietysulfuric acid monoestercarbonyl groupfatty amidephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesorganic sulfuric acid or derivativescarboxamide grouparomatic homomonocyclic compoundphenylalanine or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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