| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:49:13 UTC |
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| Update Date | 2025-03-25 00:49:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02176696 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C11H12O9S |
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| Molecular Mass | 320.0202 |
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| SMILES | COc1cc(CC(=O)C(=O)O)cc(OS(=O)(=O)O)c1OC |
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| InChI Key | AHVLLCIPIVPVBF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | phenylpyruvic acid derivatives |
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| Direct Parent | phenylpyruvic acid derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha-hydroxy ketonesalpha-keto acids and derivativesanisolescarboxylic acidsdimethoxybenzeneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundsphenylpropanoic acidsphenylsulfatessulfuric acid monoesters |
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| Substituents | phenol ethersulfuric acid monoestercarbonyl groupethercarboxylic acid3-phenylpropanoic-acidalkyl aryl etheralpha-hydroxy ketonecarboxylic acid derivativeketonedimethoxybenzenephenylsulfateorganic oxideo-dimethoxybenzenealpha-keto acidarylsulfateorganic sulfuric acid or derivativesphenylpyruvatemethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundanisoleketo acidsulfate-esterhydrocarbon derivativephenoxy compoundsulfuric acid esterorganooxygen compound |
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