| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:58:19 UTC |
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| Update Date | 2025-03-21 18:05:39 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00058175 |
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| Frequency | 54.4 |
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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(OCOS(=O)(=O)O)c1 |
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| InChI Key | LTABTNSEJBCNIR-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 | phenol ethers |
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| Subclass | anisoles |
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| Direct Parent | anisoles |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalkyl sulfatescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssulfuric acid monoesterstetrahydrofurans |
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| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupetheraromatic heteromonocyclic compoundalkyl aryl ethercarboxylic acid derivativelactoneorganic oxidealkyl sulfateorganoheterocyclic compoundorganic sulfuric acid or derivativestetrahydrofuranmethoxybenzenegamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundanisolecarboxylic acid estersulfate-esterhydrocarbon derivativephenoxy compoundsulfuric acid esterorganooxygen compound |
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