| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:06:29 UTC |
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| Update Date | 2025-03-21 18:29:30 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00077742 |
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| Frequency | 37.7 |
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| Structure | |
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| Chemical Formula | C18H22O9 |
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| Molecular Mass | 382.1264 |
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| SMILES | O=C1CCC(Cc2cc(O)cc(OC3CC(O)(C(=O)O)CC(O)C3O)c2)O1 |
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| InChI Key | JPWRYZLDMOMXRP-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 derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesorganic oxidesoxacyclic compoundsphenol ethersphenoxy compoundstertiary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaromatic heteromonocyclic compoundalpha-hydroxy acid1-hydroxy-2-unsubstituted benzenoidalkyl aryl ethercarboxylic acid derivativelactoneorganic oxideorganoheterocyclic compoundtetrahydrofurancyclohexanolhydroxy acid1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacycletertiary alcoholcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidphenoxy compoundquinic acid |
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