| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:51:34 UTC |
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| Update Date | 2025-03-25 00:50:37 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02182107 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16O6S |
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| Molecular Mass | 300.0668 |
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| SMILES | O=C(O)C1SC(Cc2cccc(O)c2)C(O)C(O)C1O |
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| InChI Key | JSJRUPVCOKLICL-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | hydroxy acids and derivatives |
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| Subclass | beta hydroxy acids and derivatives |
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| Direct Parent | beta hydroxy acids and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidessecondary alcoholsthianes |
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| Substituents | alcoholmonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compounddialkylthioether1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidcarboxylic acid derivativebeta-hydroxy acidorganic oxidemonocarboxylic acid or derivativesorganic oxygen compoundthioethersecondary alcoholphenolhydrocarbon derivativebenzenoidorganoheterocyclic compoundorganooxygen compoundthiane |
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