| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:54:47 UTC |
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| Update Date | 2025-03-25 00:51:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02189416 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C21H23ClO8 |
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| Molecular Mass | 438.1081 |
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| SMILES | CC(C)c1ccccc1Oc1ccc(Cl)cc1OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | BERWPKADTAXOMG-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 acidschlorobenzenescumenesdiarylethersdiphenylethersglucuronic acid derivativeshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganochloridesoxacyclic compoundsoxanesphenol ethersphenoxy compoundsphenylpropanespyran carboxylic acidssecondary alcohols |
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| Substituents | diaryl etherphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundorganochlorideo-glucuronidemonosaccharidecarboxylic acid derivativeorganohalogen compoundpyran carboxylic acid1-o-glucuronidephenylpropanebeta-hydroxy acidorganic oxideacetalcumeneoxaneorganoheterocyclic compoundaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativeshydroxy acidaryl halideoxacyclemonocarboxylic acid or derivativespyransecondary alcoholhydrocarbon derivativebenzenoidhalobenzenephenoxy compounddiphenylether |
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