| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:21:02 UTC |
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| Update Date | 2025-03-25 01:01:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02249486 |
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| Frequency | 0.5 |
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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 | COc1cc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2O)cc(Cl)c1O |
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| InChI Key | QUGZBWRVKYKJAV-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 | alcohols and polyols |
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| Direct Parent | quinic acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersalpha hydroxy acids and derivativesanisolesaryl chloridescarbonyl compoundscarboxylic acidschlorobenzenescyclohexanolsdicarboxylic acids and derivativesenoate estersfatty acid estershalophenolshydrocarbon derivativeshydroxycinnamic acidsmethoxybenzenesmethoxyphenolso-chlorophenolsorganic oxidesorganochloridesphenoxy compoundstertiary alcohols |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidorganochloridealpha-hydroxy acidmethoxyphenolalkyl aryl ethercarboxylic acid derivativeorganohalogen compoundhydroxycinnamic acid or derivativesalpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxidearyl chlorideenoate ester2-chlorophenolchlorobenzenecyclohexanolhydroxy acidmethoxybenzenehydroxycinnamic acidaryl halidearomatic homomonocyclic compound2-halophenolfatty acid estertertiary alcoholanisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidhalobenzenephenoxy compoundquinic acid |
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