| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:55:28 UTC |
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| Update Date | 2025-03-21 18:04:34 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00051551 |
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| Frequency | 63.4 |
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| Structure | |
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| Chemical Formula | C21H28O6 |
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| Molecular Mass | 376.1886 |
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| SMILES | CC1C(Oc2cccc(CC3CCC(=O)O3)c2)CC(O)(C(=O)O)C(C)C1C |
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| InChI Key | ZTSJYFJFHYXQFR-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 derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclic alcohols and derivativescyclohexanolsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesorganic oxidesoxacyclic compoundsphenol ethersphenoxy compoundstertiary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalpha-hydroxy acidalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundtetrahydrofurancyclohexanolhydroxy acidgamma butyrolactoneoxacycletertiary alcoholcarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidphenoxy compoundquinic acid |
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