| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:42:58 UTC |
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| Update Date | 2025-03-25 00:47:32 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162347 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H18N2O9S |
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| Molecular Mass | 438.0733 |
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| SMILES | O=C(O)CCC(NC(=O)c1ccc(Nc2cccc(OS(=O)(=O)O)c2)cc1)C(=O)O |
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| InChI Key | LSQSFIBSOLVDJX-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 | glutamic acid and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsamino acidsbenzoyl derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshippuric acids and derivativeshydrocarbon derivativesn-acyl-alpha amino acidsorganic oxidesorganopnictogen compoundsphenoxy compoundsphenylsulfatessecondary aminessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidamino acidbenzoylbenzamidephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfaten-acyl-alpha amino acid or derivativesorganic sulfuric acid or derivativesn-acyl-alpha-amino acidhippuric acid or derivativesbenzoic acid or derivativesglutamic acid or derivativessecondary aminecarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amideorganic oxygen compounddicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundamine |
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