| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:08:39 UTC |
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| Update Date | 2025-03-21 18:30:38 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00082953 |
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| Frequency | 34.7 |
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| Structure | |
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| Chemical Formula | C11H15NO8S |
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| Molecular Mass | 321.0518 |
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| SMILES | COc1cc(CC(N)C(=O)O)cc(OC)c1OS(=O)(=O)O |
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| InChI Key | XHDOPUNBZDKSHI-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 | alkyl aryl ethersalpha amino acidsanisolescarbonyl compoundscarboxylic acidsdimethoxybenzeneshydrocarbon derivativesmethoxylated amphetaminesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanoic acidsphenylsulfatessulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acid3-phenylpropanoic-acidalkyl aryl etherdimethoxybenzenephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateamphetamine or derivativesorganic sulfuric acid or derivativesmethoxylated amphetaminemethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundm-dimethoxybenzeneanisolesulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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