| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:43 UTC |
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| Update Date | 2025-03-25 00:53:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02200654 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H16O4S |
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| Molecular Mass | 280.0769 |
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| SMILES | COc1ccc(C2SCC3C(=O)OCC32)cc1OC |
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| InChI Key | XTGKTSQNMBKUJD-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 | methoxybenzenes |
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| Direct Parent | dimethoxybenzenes |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alkyl aryl ethersanisolescarbonyl compoundscarboxylic acid estersdialkylthioethersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundstetrahydrofuransthiolanes |
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| Substituents | thiolanephenol ethercarbonyl groupetheralkyl aryl ethercarboxylic acid derivativelactonedimethoxybenzeneorganic oxidearomatic heteropolycyclic compoundo-dimethoxybenzeneorganoheterocyclic compoundtetrahydrofurandialkylthioethergamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundthioetheranisolecarboxylic acid esterhydrocarbon derivativephenoxy compoundorganooxygen compound |
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