| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:20:39 UTC |
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| Update Date | 2025-03-21 18:36:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00111909 |
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| Frequency | 23.7 |
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| Structure | |
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| Chemical Formula | C12H14N2O6S |
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| Molecular Mass | 314.0573 |
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| SMILES | O=C(O)C1=CC(=CC=NC(CS)C(=O)O)CC(C(=O)O)N1 |
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| InChI Key | FGNRFJYKEUBDND-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 | cysteine and derivatives |
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| Geometric Descriptor | aliphatic heteromonocyclic compounds |
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| Alternative Parents | aldiminesalkylthiolsalpha amino acidsamino acidsazacyclic compoundscarbonyl compoundscarboxylic acidsdialkylamineshydrocarbon derivativesorganic oxidesorganopnictogen compoundsorganosulfur compoundspropargyl-type 1,3-dipolar organic compoundstetrahydropyridinestricarboxylic acids and derivatives |
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| Substituents | carbonyl groupcarboxylic acidamino acidiminetricarboxylic acid or derivativesorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundaldimineorganic oxidealiphatic heteromonocyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundsecondary aliphatic amineazacycletetrahydropyridineorganic 1,3-dipolar compoundsecondary amineorganic oxygen compoundcysteine or derivativeshydrocarbon derivativeorganic nitrogen compoundalkylthiolorganooxygen compoundamine |
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