| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:21:04 UTC |
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| Update Date | 2025-03-25 01:01:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02249528 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H17N2O6S+ |
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| Molecular Mass | 317.0802 |
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| SMILES | Cc1c(CCO)sc[n+]1CC(=O)NC(CC(=O)O)C(=O)O |
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| InChI Key | YXICYLCWVGVEBZ-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 | aspartic acid and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 4,5-disubstituted thiazolesalcohols and polyolsalpha amino acidsazacyclic compoundscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativesn-acyl-alpha amino acidsorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amides |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic cationorganoheterocyclic compoundazolen-acyl-alpha amino acid or derivativesalcoholazacyclen-acyl-alpha-amino acidheteroaromatic compoundcarboxamide group4,5-disubstituted 1,3-thiazolesecondary carboxylic acid amideorganic oxygen compoundaspartic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundthiazoleorganooxygen compound |
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