| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:21:19 UTC |
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| Update Date | 2025-03-21 18:37:00 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00113533 |
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| Frequency | 23.3 |
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| Structure | |
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| Chemical Formula | C13H14N2O4S |
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| Molecular Mass | 294.0674 |
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| SMILES | O=C1NC(C(=O)NC(Cc2ccccc2)C(=O)O)CS1 |
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| InChI Key | XSJSUQCEEGAFTN-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 | dipeptides |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alpha amino acidsamphetamines and derivativesazacyclic compoundsbenzene and substituted derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic carbonic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidssecondary carboxylic acid amidesthiazolidinesthiolactones |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidalpha-amino acid or derivativesorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundthiolactoneorganoheterocyclic compoundamphetamine or derivativesn-acyl-alpha amino acid or derivativescarbonic acid derivativeazacyclen-acyl-alpha-amino acidcarboxamide groupalpha-dipeptidesecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundthiazolidine |
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