| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:58:56 UTC |
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| Update Date | 2025-03-25 00:53:16 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02198796 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16O3S |
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| Molecular Mass | 252.082 |
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| SMILES | COc1ccc(C2(CC(=O)O)CCCS2)cc1 |
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| InChI Key | BENGNTPOQRQJJT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | phenylpropanoic acids |
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| Subclass | phenylpropanoic acids |
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| Direct Parent | phenylpropanoic acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersanisolescarbonyl compoundscarboxylic acidsdialkylthioethershydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesphenoxy compoundsthiolanes |
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| Substituents | thiolanephenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-aciddialkylthioetheralkyl aryl ethercarboxylic acid derivativemethoxybenzeneorganic oxidemonocarboxylic acid or derivativesorganic oxygen compoundthioetheranisolehydrocarbon derivativebenzenoidphenoxy compoundorganoheterocyclic compoundorganooxygen compound |
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