| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:17:15 UTC |
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| Update Date | 2025-03-21 18:35:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00103628 |
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| Frequency | 31.3 |
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| Structure | |
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| Chemical Formula | C9H12N2O3S |
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| Molecular Mass | 228.0569 |
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| SMILES | NCC(=O)NC(Cc1cccs1)C(=O)O |
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| InChI Key | HSSGQONAFFZKMQ-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 acid amidesalpha amino acidscarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidesthiophenes |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundalpha-amino acid or derivativesthiopheneorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundn-acyl-alpha amino acid or derivativesalpha-amino acid amiden-acyl-alpha-amino acidheteroaromatic compoundcarboxamide groupalpha-dipeptidesecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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