| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:45:26 UTC |
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| Update Date | 2025-03-25 00:48:24 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02168025 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H22N2O5S |
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| Molecular Mass | 306.1249 |
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| SMILES | CC(CSCC(N)C(=O)NC(C(=O)O)C(C)C)C(=O)O |
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| InChI Key | XKNREICSMRRHDC-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 | aliphatic acyclic compounds |
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| Alternative Parents | alpha amino acid amidesalpha amino acidscarbonyl compoundscarboxylic acidscysteine and derivativesdialkylthioethersdicarboxylic acids and derivativeshydrocarbon derivativesmethyl-branched fatty acidsmonoalkylaminesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compoundsvaline and derivatives |
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| Substituents | fatty acylaliphatic acyclic compoundcarbonyl groupcarboxylic acidfatty acidalpha-amino acid or derivativesorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundn-acyl-alpha amino acid or derivativesmethyl-branched fatty acidsulfenyl compoundalpha-amino acid amiden-acyl-alpha-amino aciddialkylthioethervaline or derivativescarboxamide groupbranched fatty acidalpha-dipeptidesecondary carboxylic acid amideorganic oxygen compoundthioethercysteine or derivativesdicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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