| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:50:14 UTC |
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| Update Date | 2025-03-25 00:50:09 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02179034 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H22N2O3S |
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| Molecular Mass | 310.1351 |
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| SMILES | CSCCC(NC(=O)C(C)N)C(=O)OCc1ccccc1 |
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| InChI Key | WFKKBIIPUGEORU-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 | peptides |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alanine and derivativesalpha amino acid amidesalpha amino acid estersalpha amino acidsbenzyloxycarbonylscarbonyl compoundscarboxylic acid estersdialkylthioethersfatty acid estershydrocarbon derivativesmethionine and derivativesmonoalkylaminesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | benzyloxycarbonylfatty acylmonocyclic benzene moietycarbonyl groupalpha-amino acid or derivativesorganosulfur compoundalpha peptideorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundn-acyl-alpha amino acid or derivativessulfenyl compoundalpha-amino acid amidealpha-amino acid estern-acyl-alpha-amino aciddialkylthioethercarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidefatty acid estermonocarboxylic acid or derivativesorganic oxygen compoundthioethercarboxylic acid estermethionine or derivativesalanine or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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