| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:00:42 UTC |
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| Update Date | 2025-03-21 18:06:34 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00063801 |
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| Frequency | 48.3 |
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| Structure | |
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| Chemical Formula | C12H13NO9S |
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| Molecular Mass | 347.0311 |
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| SMILES | O=C(O)CC(NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | ACRUNEBXYVULNH-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 | aspartic acid and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylacetamidesphenylsulfatessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidphenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfatephenylacetamiden-acyl-alpha amino acid or derivativesorganic sulfuric acid or derivativesn-acyl-alpha-amino acidcarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amideorganic oxygen compoundaspartic acid or derivativesdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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