| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:53:16 UTC |
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| Update Date | 2025-03-21 18:03:46 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00046416 |
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| Frequency | 72.2 |
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| Structure | |
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| Chemical Formula | C19H24O9 |
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| Molecular Mass | 396.142 |
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| SMILES | COc1cc(CC2CCC(=O)O2)ccc1OC1CC(O)(C(=O)O)CC(O)C1O |
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| InChI Key | PCEFAQYNAHOYHR-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 | alkyl aryl ethersalpha hydroxy acids and derivativesanisolescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesmethoxybenzenesorganic oxidesoxacyclic compoundsphenoxy compoundstertiary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalpha-hydroxy acidalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundtetrahydrofurancyclohexanolhydroxy acidmethoxybenzenegamma butyrolactoneoxacycletertiary alcoholanisolecarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compoundquinic acid |
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