| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:38:33 UTC |
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| Update Date | 2025-03-25 00:45:58 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02152420 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H18N2O6S |
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| Molecular Mass | 342.0886 |
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| SMILES | NC(CCSCC(=O)NC(C(=O)O)c1ccc(O)cc1)C(=O)O |
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| InChI Key | ZOBCELLQGYPXME-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 | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativesfatty acylshydrocarbon derivativeshydroxy fatty acidsmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary carboxylic acid amidessulfenyl compoundsthia fatty acids |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acid1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydroxy fatty acidsulfenyl compoundn-acyl-alpha-amino aciddialkylthioethercarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidethia fatty acidorganic oxygen compoundthioetherdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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