Record Information |
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HMDB Status | Not Available |
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Creation Date | 2024-02-21 00:18:04 UTC |
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Update Date | 2025-03-21 18:35:25 UTC |
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HMDB ID | Not Available |
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Metabolite Identification |
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DeepMet ID | DMID00105598 |
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Frequency | 25.6 |
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Structure | |
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Chemical Formula | C11H14O6S |
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Molecular Mass | 274.0511 |
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SMILES | COc1cc(CCC(=O)O)ccc1OS(C)(=O)=O |
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InChI Key | YFXWBNWUHOLLMJ-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 homomonocyclic compounds |
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Alternative Parents | alkyl aryl ethersanisolescarbonyl compoundscarboxylic acidshydrocarbon derivativesmethanesulfonatesmethoxybenzenesmonocarboxylic acids and derivativesorganic oxidesorganosulfonic acid estersphenoxy compoundssulfonic acid esterssulfonyls |
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Substituents | phenol etherorganosulfonic acid or derivativesmonocyclic benzene moietycarbonyl groupethercarboxylic acid3-phenylpropanoic-acidalkyl aryl etherorganosulfur compoundcarboxylic acid derivativesulfonic acid esterorganic oxidemethoxybenzeneorganosulfonic acid esteraromatic homomonocyclic compoundmethanesulfonatemonocarboxylic acid or derivativessulfonylorganic oxygen compoundorganic sulfonic acid or derivativesanisolehydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compound |
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