| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:08:12 UTC |
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| Update Date | 2025-03-25 00:56:44 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02220341 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H20O7S |
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| Molecular Mass | 368.093 |
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| SMILES | CSc1ccc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2O)cc1 |
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| InChI Key | WQRLOOOUTYVKLR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | alcohols and polyols |
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| Direct Parent | quinic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkylarylthioethersalpha hydroxy acids and derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidscinnamic acids and derivativescyclohexanolsdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativesorganic oxidessulfenyl compoundstertiary alcoholsthiophenol ethersthiophenols |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acidalpha-hydroxy acidalkylarylthioetherorganosulfur compoundcarboxylic acid derivativearyl thioetheralpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxidethiophenolthiophenol etherenoate estersulfenyl compoundcyclohexanolhydroxy acidaromatic homomonocyclic compoundfatty acid estertertiary alcoholthioethercarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidquinic acid |
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