| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:59:00 UTC |
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| Update Date | 2025-03-21 18:05:54 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00059807 |
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| Frequency | 52.5 |
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| Structure | |
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| Chemical Formula | C9H9Cl2NO6S |
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| Molecular Mass | 328.9528 |
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| SMILES | NC(Cc1cc(Cl)c(OS(=O)(=O)O)c(Cl)c1)C(=O)O |
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| InChI Key | XVJQOZVXKUPPDS-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 derivativesaryl chloridescarbonyl compoundscarboxylic acidsdichlorobenzeneshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganochloridesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acidsphenylsulfatessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganochlorideorganohalogen compound1,3-dichlorobenzenephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesaryl chloridechlorobenzeneorganic sulfuric acid or derivativesaryl halidearomatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundhalobenzenephenoxy compoundsulfuric acid esterorganooxygen compound |
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