| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:07:51 UTC |
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| Update Date | 2025-03-25 00:56:36 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02219506 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H19ClO8 |
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| Molecular Mass | 386.0768 |
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| SMILES | COc1cc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2Cl)ccc1O |
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| InChI Key | VFFKWSXOXGISMW-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 | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalkyl chloridesalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acidschlorohydrinscyclohexanolscyclohexyl halidesdicarboxylic acids and derivativesenoate estersfatty acid estershydrocarbon derivativeshydroxycinnamic acidsmethoxybenzenesmethoxyphenolsorganic oxidesorganochloridesphenoxy compoundstertiary alcohols |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidchlorohydrinalkyl chlorideorganochloridealpha-hydroxy acid1-hydroxy-2-unsubstituted benzenoidmethoxyphenolcyclohexyl halidealkyl aryl ethercarboxylic acid derivativeorganohalogen compoundhydroxycinnamic acid or derivativesalpha,beta-unsaturated carboxylic estercinnamic acid or derivativesorganic oxidealkyl halideenoate esterhalohydrincyclohexanolhydroxy acidmethoxybenzenehydroxycinnamic acidaromatic homomonocyclic compoundfatty acid estertertiary alcoholanisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compoundquinic acid |
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