| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:59:22 UTC |
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| Update Date | 2025-03-21 18:06:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00060690 |
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| Frequency | 58.8 |
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| Structure | |
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| Chemical Formula | C9H17NO3S |
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| Molecular Mass | 219.0929 |
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| SMILES | CSCCC(=O)NC(C(=O)O)C(C)C |
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| InChI Key | XGVDMKSRGAAQPG-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 | n-acyl-alpha amino acids |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | alpha amino acidscarbonyl compoundscarboxylic acidsdialkylthioethershydrocarbon derivativesmethyl-branched fatty acidsmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compoundsvaline and derivatives |
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| Substituents | fatty acylaliphatic acyclic compoundcarbonyl groupcarboxylic acidfatty acidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundmethyl-branched fatty acidsulfenyl compoundn-acyl-alpha-amino aciddialkylthioethervaline or derivativescarboxamide groupbranched fatty acidsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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