| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:26:20 UTC |
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| Update Date | 2025-03-21 18:39:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00125426 |
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| Frequency | 20.5 |
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| Structure | |
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| Chemical Formula | C14H19N3O5S |
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| Molecular Mass | 341.1045 |
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| SMILES | N=C(NCCSCc1ccc(O)cc1)NC(CC(=O)O)C(=O)O |
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| InChI Key | WNRFYIIPQUNOKW-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 | aspartic acid and derivatives |
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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 compoundscarboximidamidescarboxylic acidsdialkylthioethersdicarboxylic acids and derivativesguanidineshydrocarbon derivativesiminesorganic oxidesorganopnictogen compoundssulfenyl compounds |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidguanidineimine1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundsulfenyl compounddialkylthioethercarboximidamidearomatic homomonocyclic compoundorganic oxygen compoundthioetheraspartic acid or derivativesdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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