| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:47:50 UTC |
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| Update Date | 2025-03-21 18:01:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00033329 |
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| Frequency | 161.2 |
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| Structure | |
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| Chemical Formula | C13H17NO3S |
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| Molecular Mass | 267.0929 |
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| SMILES | CSCCC(=O)NC(Cc1ccccc1)C(=O)O |
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| InChI Key | BBWVHWCAJAESNH-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 derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylpropanoic acidssecondary carboxylic acid amidessulfenyl compounds |
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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 derivativessulfenyl compoundn-acyl-alpha-amino aciddialkylthioethercarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundthioetherhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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