| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:04:11 UTC |
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| Update Date | 2025-03-25 00:55:10 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02210953 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H16N2O8S |
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| Molecular Mass | 348.0627 |
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| SMILES | CC(=O)NC(CCNc1ccc(OS(=O)(=O)O)cc1O)C(=O)O |
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| InChI Key | LGBDTXYFWSPEFL-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsacetamidesalpha amino acidsamino acidscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganopnictogen compoundsphenoxy compoundsphenylalkylaminesphenylsulfatessecondary alkylarylaminessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidamino acid1-hydroxy-2-unsubstituted benzenoidphenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateacetamideorganic sulfuric acid or derivativesn-acyl-alpha-amino acid1-hydroxy-4-unsubstituted benzenoidsecondary aminecarboxamide groupsecondary aliphatic/aromatic aminearomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundphenylalkylaminesulfate-esterphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esteramineorganooxygen compound |
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