| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:55:39 UTC |
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| Update Date | 2025-03-21 18:04:39 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00052001 |
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| Frequency | 67.9 |
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| Structure | |
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| Chemical Formula | C15H19N3O3S |
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| Molecular Mass | 321.1147 |
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| SMILES | CSCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O |
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| InChI Key | XTKRSEOTGVRGIE-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 heteropolycyclic compounds |
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| Alternative Parents | alpha amino acid amidesalpha amino acidsazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidscysteine and derivativesdialkylthioethersheteroaromatic compoundshydrocarbon derivativesindolesmonoalkylaminesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundspyrrolessecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | carbonyl groupcarboxylic acidindolealpha-amino acid or derivativesorganosulfur compoundorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundn-acyl-alpha amino acid or derivativessulfenyl compoundalpha-amino acid amideazacyclen-acyl-alpha-amino aciddialkylthioetherheteroaromatic compoundindole or derivativescarboxamide groupalpha-dipeptidesecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundthioethercysteine or derivativespyrrolehydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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