| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:12:26 UTC |
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| Update Date | 2025-03-21 18:32:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00091829 |
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| Frequency | 30.5 |
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| Structure | |
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| Chemical Formula | C13H17NO4S |
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| Molecular Mass | 283.0878 |
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| SMILES | CSCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O |
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| InChI Key | YMBKTUAMPZFDOJ-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 | tyrosine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidsamphetamines and derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidssecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acid1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesn-acyl-alpha amino acid or derivativestyrosine or derivativessulfenyl compoundn-acyl-alpha-amino aciddialkylthioethercarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundthioetherphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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