| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:49:08 UTC |
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| Update Date | 2025-03-25 00:49:46 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02176536 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C22H25NO9S |
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| Molecular Mass | 479.125 |
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| SMILES | COc1ccc(C2Sc3ccccc3N(C3OC(C(=O)O)C(O)C(O)C3O)C(O)C2O)cc1 |
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| InChI Key | CDJCDNVQAKSGSL-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 | n-glucuronides |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | alkanolaminesalkyl aryl ethersalkylarylthioethersanisolesazacyclic compoundsbenzothiazepinesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidsdialkylarylaminesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenoxy compoundspyran carboxylic acidssecondary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidmonosaccharidealkyl aryl etheralkylarylthioethercarboxylic acid derivativepyran carboxylic acidaryl thioethern-glucuronidebeta-hydroxy acidorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundbenzothiazepineoxanedialkylarylamineorganoheterocyclic compoundalkanolaminealcoholpyran carboxylic acid or derivativesazacyclehydroxy acidmethoxybenzeneoxacyclemonocarboxylic acid or derivativesthioetherpyrananisolesecondary alcoholhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compound |
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