| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:20:08 UTC |
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| Update Date | 2025-03-21 18:36:27 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00110687 |
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| Frequency | 24.1 |
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| Structure | |
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| Chemical Formula | C9H12N2O6S |
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| Molecular Mass | 276.0416 |
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| SMILES | NCCC(=O)Nc1ccc(OS(=O)(=O)O)cc1O |
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| InChI Key | BQOXCTLIIQKHAM-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 | beta amino acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsanilidescarbonyl compoundscarboxylic acids and derivativeshydrocarbon derivativesmonoalkylaminesn-arylamidesorganic oxidesorganopnictogen compoundsphenoxy compoundsphenylsulfatessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl group1-hydroxy-2-unsubstituted benzenoidn-arylamidephenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundarylsulfateorganic sulfuric acid or derivatives1-hydroxy-4-unsubstituted benzenoidcarboxamide groupbeta amino acid or derivativesaromatic homomonocyclic compoundanilidesecondary carboxylic acid amideorganic oxygen compoundsulfate-esterphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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