| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:51:31 UTC |
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| Update Date | 2025-03-25 00:50:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02181974 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H13NO5S |
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| Molecular Mass | 283.0514 |
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| SMILES | O=C(O)C(Cc1ccccc1)NC(=O)C(S)C(=O)O |
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| InChI Key | DQYOYYDWKGTMEI-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 | 1,3-dicarbonyl compoundsalkylthiolsalpha amino acidsamphetamines and derivativesbenzene and substituted derivativescarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsorganosulfur compoundsphenylpropanoic acidssecondary carboxylic acid amides |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acid3-phenylpropanoic-acidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundamphetamine or derivativesn-acyl-alpha amino acid or derivativesn-acyl-alpha-amino acidcarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidephenylalanine or derivativesorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compound1,3-dicarbonyl compoundalkylthiolorganooxygen compound |
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