| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:51:04 UTC |
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| Update Date | 2025-03-25 00:50:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02180960 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H12O5S |
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| Molecular Mass | 268.0405 |
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| SMILES | O=C(O)CCC1CC(=O)c2c(O)cc(O)cc2S1 |
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| InChI Key | FTBANYXJCHLEEY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | thiochromanes |
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| Subclass | thiochromanes |
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| Direct Parent | thiochromanes |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-benzothiopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkylarylthioethersaryl alkyl ketonesbenzenoidscarboxylic acidsfatty acylshydrocarbon derivativeshydroxy fatty acidsmonocarboxylic acids and derivativesorganic oxidesthia fatty acidsthiopyransvinylogous acidsvinylogous thioesters |
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| Substituents | fatty acylcarbonyl groupcarboxylic acidaryl alkyl ketone1-hydroxy-2-unsubstituted benzenoidalkylarylthioethercarboxylic acid derivativearyl thioether1-benzothiopyranketoneorganic oxidearomatic heteropolycyclic compoundhydroxy fatty acidthiochromanevinylogous thioesterbenzothiopyran1-hydroxy-4-unsubstituted benzenoidthiopyranvinylogous acidmonocarboxylic acid or derivativesthia fatty acidorganic oxygen compoundthioetherhydrocarbon derivativebenzenoidorganooxygen compoundaryl ketone |
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