| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:22:32 UTC |
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| Update Date | 2025-03-21 18:37:37 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00116492 |
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| Frequency | 27.9 |
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| Structure | |
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| Chemical Formula | C11H14N2O7S |
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| Molecular Mass | 318.0522 |
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| SMILES | NCC(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O |
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| InChI Key | XORVLAHJASIOTP-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 | dipeptides |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acid amidesalpha amino acidsamphetamines and derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylalanine and derivativesphenylpropanoic acidsphenylsulfatessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acid3-phenylpropanoic-acidalpha-amino acid or derivativesphenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesn-acyl-alpha amino acid or derivativesorganic sulfuric acid or derivativesalpha-amino acid amiden-acyl-alpha-amino acidcarboxamide grouparomatic homomonocyclic compoundalpha-dipeptidesecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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