| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:18:52 UTC |
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| Update Date | 2025-03-21 18:35:51 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00107585 |
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| Frequency | 39.3 |
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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(CCC(=O)NCC(=O)O)ccc1OS(=O)(=O)O |
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| InChI Key | VOXWZPNATICTAD-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 | acyl glycines |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha amino acidsanisolescarbonyl compoundscarboxylic acidsfatty amideshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupethercarboxylic acidfatty amidealkyl aryl etherphenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateorganic sulfuric acid or derivativescarboxamide groupmethoxybenzenen-acylglycinearomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundanisolesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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