| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:37:31 UTC |
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| Update Date | 2025-03-21 17:57:42 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00009677 |
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| Frequency | 495.0 |
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| Structure | |
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| Chemical Formula | C13H16O9S |
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| Molecular Mass | 348.0515 |
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| SMILES | COc1cc(CC2CCC(=O)O2)cc(OCOS(=O)(=O)O)c1O |
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| InChI Key | HVRQMUQBLIYMJL-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 | phenols |
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| Subclass | methoxyphenols |
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| Direct Parent | methoxyphenols |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalkyl sulfatesanisolescarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl groupetheraromatic heteromonocyclic compoundmethoxyphenolalkyl 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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