| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:56:43 UTC |
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| Update Date | 2025-03-21 18:05:03 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00054389 |
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| Frequency | 59.2 |
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| Structure | |
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| Chemical Formula | C12H15NO8S |
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| Molecular Mass | 333.0518 |
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| SMILES | COc1cc(CC(NC(C)=O)C(=O)O)ccc1OS(=O)(=O)O |
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| InChI Key | DWYFLYAHXVQRMN-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | acetamidesalkyl aryl ethersalpha amino acidsanisolescarbonyl compoundscarboxylic acidshydrocarbon derivativesmethoxybenzenesmethoxylated amphetaminesmonocarboxylic acids and derivativesn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acidsphenylsulfatessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acid3-phenylpropanoic-acidalkyl aryl etherphenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesacetamiden-acyl-alpha amino acid or derivativesorganic sulfuric acid or derivativesn-acyl-alpha-amino acidmethoxylated amphetaminecarboxamide groupmethoxybenzenearomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundanisolesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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