| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:26:41 UTC |
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| Update Date | 2025-03-21 18:39:33 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00126285 |
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| Frequency | 20.3 |
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| Structure | |
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| Chemical Formula | C19H24O10 |
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| Molecular Mass | 412.1369 |
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| SMILES | COc1cc(CC2CCC(=O)O2)cc(O)c1OC1CC(O)(C(=O)O)CC(O)C1O |
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| InChI Key | TWOWXPFUBICXBL-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 heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalkyl aryl ethersalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesmethoxyphenolsorganic oxidesoxacyclic compoundsphenoxy compoundstertiary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalpha-hydroxy acidmethoxyphenol1-hydroxy-2-unsubstituted benzenoidalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundtetrahydrofurancyclohexanolhydroxy acid1-hydroxy-4-unsubstituted benzenoidmethoxybenzenegamma butyrolactoneoxacycletertiary alcoholanisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compoundquinic acid |
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