Record Information |
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HMDB Status | Not Available |
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Creation Date | 2024-02-21 00:14:59 UTC |
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Update Date | 2025-03-21 18:33:53 UTC |
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HMDB ID | Not Available |
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Metabolite Identification |
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DeepMet ID | DMID00098056 |
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Frequency | 28.1 |
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Structure | |
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Chemical Formula | C13H13NO9S |
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Molecular Mass | 359.0311 |
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SMILES | O=C(O)CC(NC(=O)C=Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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InChI Key | UMHIRQCCSKJUBI-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 acidscinnamic acids and derivativesdicarboxylic acids and derivativeshydrocarbon derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatessecondary carboxylic acid amidessulfuric acid monoesters |
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Substituents | monocyclic benzene moietycarbonyl groupsulfuric acid monoestercarboxylic acidphenylsulfatecinnamic acid or derivativesorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfaten-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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