| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:53:46 UTC |
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| Update Date | 2025-03-25 00:51:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02187100 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H21N2O3S+ |
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| Molecular Mass | 285.1267 |
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| SMILES | CC(C(=O)NC(Cc1cccs1)C(=O)O)[N+](C)(C)C |
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| InChI Key | ROHXJMWTXMHZNR-UHFFFAOYSA-O |
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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 | alanine and derivativesalpha amino acid amidesalpha amino acidsaminescarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic cationsorganic oxidesorganic saltsorganopnictogen compoundssecondary carboxylic acid amidestetraalkylammonium saltsthiophenes |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundalpha-amino acid or derivativesthiopheneorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic cationorganic saltorganoheterocyclic compoundn-acyl-alpha amino acid or derivativesalpha-amino acid amidetetraalkylammonium saltn-acyl-alpha-amino acidquaternary ammonium saltheteroaromatic compoundcarboxamide groupalpha-dipeptidesecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundalanine or derivativeshydrocarbon derivativeorganic nitrogen compoundamineorganooxygen compound |
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