| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:26:53 UTC |
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| Update Date | 2025-03-21 18:39:41 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00126787 |
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| Frequency | 20.2 |
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| Structure | |
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| Chemical Formula | C8H16N2O3S |
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| Molecular Mass | 220.0882 |
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| SMILES | CC(C)C(N)C(=O)SCC(N)C(=O)O |
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| InChI Key | JKRAHKLEWBQZBR-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 | valine and derivatives |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | alpha amino acidscarbonyl compoundscarbothioic s-esterscarboxylic acidscysteine and derivativesfatty acyl thioestershydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssulfenyl compoundsthioestersthiolactones |
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| Substituents | aliphatic acyclic compoundcarbonyl groupcarboxylic acidorganosulfur compoundcarbothioic s-esterorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundfatty acyl thioesterthiolactonethiocarboxylic acid or derivativessulfenyl compoundthiocarboxylic acid estervaline or derivativesmonocarboxylic acid or derivativesorganic oxygen compoundcysteine or derivativeshydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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