| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:21:09 UTC |
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| Update Date | 2025-03-21 18:36:55 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00113100 |
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| Frequency | 23.4 |
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| Structure | |
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| Chemical Formula | C17H19ClO9 |
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| Molecular Mass | 402.0718 |
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| SMILES | O=C1CCC(Cc2cc(Cl)cc(OC3OC(C(=O)O)C(O)C(O)C3O)c2)O1 |
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| InChI Key | YNUVXYWMSNOWNM-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 | acetalsaryl chloridesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidschlorobenzenesdicarboxylic acids and derivativesgamma butyrolactonesglucuronic acid derivativeshydrocarbon derivativesmonosaccharidesorganic oxidesorganochloridesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundorganochlorideo-glucuronidemonosaccharidecarboxylic acid derivativeorganohalogen compoundpyran carboxylic acidlactone1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativestetrahydrofuranhydroxy acidgamma butyrolactonearyl halideoxacyclepyrancarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidhalobenzenephenoxy compound |
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