| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:17:10 UTC |
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| Update Date | 2025-03-21 18:35:00 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00103385 |
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| Frequency | 26.3 |
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| Structure | |
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| Chemical Formula | C16H18O9 |
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| Molecular Mass | 354.0951 |
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| SMILES | O=C1CCC(Cc2ccc(OC3OOC(C(=O)O)C(O)C3O)cc2)O1 |
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| InChI Key | PTMGRYKNVVOYOO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | phenol ethers |
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| Subclass | phenol ethers |
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| Direct Parent | phenol ethers |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,2-diols1,2-dioxanesbeta hydroxy acids and derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidsdialkyl peroxidesdicarboxylic acids and derivativesgamma butyrolactoneshydrocarbon derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssecondary alcoholstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundcarboxylic acid derivativelactonebeta-hydroxy acidorganic oxidedialkyl peroxideorganoheterocyclic compound1,2-diolalcoholtetrahydrofuranhydroxy acidgamma butyrolactoneoxacycleorganic oxygen compoundcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativephenoxy compoundortho-dioxaneorganooxygen compound |
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