| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:49:31 UTC |
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| Update Date | 2025-03-21 18:02:19 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00037418 |
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| Frequency | 94.1 |
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| Structure | |
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| Chemical Formula | C12H13NO8S |
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| Molecular Mass | 331.0362 |
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| SMILES | COc1cc(C=CC(=O)NCC(=O)O)ccc1OS(=O)(=O)O |
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| InChI Key | AOSUTIFTOAHNRZ-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 acidscinnamic acids and derivativeshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylsulfatessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupsulfuric acid monoesterethercarboxylic acidalkyl aryl etherphenylsulfatecinnamic acid or derivativesorganic 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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