| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:00:41 UTC |
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| Update Date | 2025-03-25 00:53:55 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02202794 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14O9S |
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| Molecular Mass | 346.0359 |
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| SMILES | O=C(O)COc1cc(CC2CCC(=O)O2)cc(OS(=O)(=O)O)c1 |
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| InChI Key | ZOGOKNUPIJZLLF-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 | phenoxyacetic acid derivatives |
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| Direct Parent | phenoxyacetic acid derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl etherscarbonyl compoundscarboxylic acid esterscarboxylic acidsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesorganic oxidesoxacyclic compoundsphenol ethersphenoxy compoundsphenylsulfatessulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol etherphenoxyacetatesulfuric acid monoestercarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalkyl aryl ethercarboxylic acid derivativelactonephenylsulfateorganic oxidearylsulfateorganoheterocyclic compoundorganic sulfuric acid or derivativestetrahydrofurangamma butyrolactoneoxacycleorganic oxygen compoundcarboxylic acid esterdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativephenoxy compoundsulfuric acid esterorganooxygen compound |
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