| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:47 UTC |
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| Update Date | 2025-03-25 00:56:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02219352 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H20O9S |
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| Molecular Mass | 388.0828 |
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| SMILES | COc1cc(CCC(=O)S)ccc1OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | UCKDFBDDQIHGHK-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 | carbohydrates and carbohydrate conjugates |
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| Direct Parent | o-glucuronides |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | acetalsalkyl aryl ethersalkylthiolsanisolesbeta hydroxy acids and derivativescarbodithioic acidscarbonyl compoundscarbothioic s-acidscarboxylic acidsglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganosulfur compoundsoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcoholsthiocarboxylic acids and derivativesthiolactones |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundo-glucuronidemonosaccharidealkyl aryl etherorganosulfur compoundcarboxylic acid derivativepyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxanethiolactoneorganoheterocyclic compoundalcoholthiocarboxylic acid or derivativespyran carboxylic acid or derivativescarbodithioic acidhydroxy acidmethoxybenzenecarbothioic s-acidoxacyclemonocarboxylic acid or derivativespyrananisolesecondary alcoholhydrocarbon derivativebenzenoidphenoxy compoundalkylthiol |
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