| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:39:23 UTC |
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| Update Date | 2025-03-25 00:46:17 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02154413 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H19ClO11 |
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| Molecular Mass | 422.0616 |
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| SMILES | COc1cc(CC(O)C(=O)O)c(Cl)cc1OC1OC(C(=O)O)C(O)C(O)C1O |
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| InChI Key | BNXKJEFPXYYRBZ-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 ethersalpha hydroxy acids and derivativesanisolesaryl chloridesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acidschlorobenzenesdicarboxylic acids and derivativesglucuronic acid derivativeshydrocarbon derivativesmethoxybenzenesmonosaccharidesorganic oxidesorganochloridesoxacyclic compoundsoxanesphenoxy compoundsphenylpropanoic acidspyran carboxylic acidssecondary alcohols |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidorganochloridealpha-hydroxy acido-glucuronidemonosaccharidealkyl aryl ethercarboxylic acid derivativeorganohalogen compoundpyran carboxylic acid1-o-glucuronidebeta-hydroxy acidorganic oxideacetaloxaneorganoheterocyclic compoundaryl chloridechlorobenzenealcoholpyran carboxylic acid or derivativeshydroxy acidmethoxybenzenearyl halideoxacyclepyrananisolesecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidhalobenzenephenoxy compound |
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