| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:36:35 UTC |
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| Update Date | 2025-03-21 17:57:22 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00007474 |
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| Frequency | 675.5 |
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| Structure | |
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| Chemical Formula | C13H16O8S |
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| Molecular Mass | 332.0566 |
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| SMILES | COc1cc(CC2CCC(=O)O2)cc(OC)c1OS(=O)(=O)O |
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| InChI Key | QCXCFUCIBVRWLR-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 | organic sulfuric acids and derivatives |
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| Subclass | arylsulfates |
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| Direct Parent | phenylsulfates |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersanisolescarbonyl compoundscarboxylic acid estersdimethoxybenzenesgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupetheraromatic heteromonocyclic compoundalkyl aryl ethercarboxylic acid derivativelactonedimethoxybenzenephenylsulfateorganic oxideorganoheterocyclic compoundtetrahydrofuranmethoxybenzenegamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundm-dimethoxybenzeneanisolecarboxylic acid estersulfate-esterhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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