| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:09:27 UTC |
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| Update Date | 2025-03-21 18:31:13 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00084812 |
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| Frequency | 33.8 |
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| Structure | |
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| Chemical Formula | C18H17ClO9 |
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| Molecular Mass | 412.0561 |
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| SMILES | O=C(O)C1OC(Oc2cc(Cl)ccc2Oc2ccccc2O)C(O)C(O)C1O |
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| InChI Key | CANLQHKXTCFFKW-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 | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalsaryl chloridesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidschlorobenzenesdiarylethersdiphenylethersglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganochloridesoxacyclic compoundsoxanesphenol ethersphenoxy compoundspyran carboxylic acidssecondary alcohols |
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| Substituents | diaryl etherphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundorganochlorideo-glucuronide1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativeorganohalogen compoundpyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidaryl halideoxacyclemonocarboxylic acid or derivativespyransecondary alcoholphenolhydrocarbon derivativebenzenoidhalobenzenephenoxy compounddiphenylether |
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