| Record Information |
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| HMDB Status | expected |
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| Creation Date | 2024-02-20 23:51:09 UTC |
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| Update Date | 2025-03-21 18:02:57 UTC |
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| HMDB ID | HMDB0039287 |
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| Metabolite Identification |
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| DeepMet ID | DMID00041258 |
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| Name | Theogallin |
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| Frequency | 83.4 |
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| Structure | |
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| Chemical Formula | C14H16O10 |
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| Molecular Mass | 344.0743 |
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| SMILES | O=C(OC1CC(O)(C(=O)O)CC(O)C1O)c1cc(O)c(O)c(O)c1 |
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| InChI Key | LDPLFHGGZNSKDS-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 homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalpha hydroxy acids and derivativesbenzoyl derivativescarbonyl compoundscarboxylic acid esterscarboxylic acidscyclohexanolsdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidespyrogallols and derivativestertiary alcoholsm-hydroxybenzoic acid estersp-hydroxybenzoic acid alkyl esters |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidalpha-hydroxy acidp-hydroxybenzoic acid esterbenzoyl1-hydroxy-2-unsubstituted benzenoidbenzoate estercarboxylic acid derivativeorganic oxidem-hydroxybenzoic acid esterpyrogallol derivativebenzenetriolcyclohexanolbenzoic acid or derivativeshydroxy acid1-hydroxy-4-unsubstituted benzenoidp-hydroxybenzoic acid alkyl esteraromatic homomonocyclic compoundtertiary alcoholcarboxylic acid estersecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidquinic acid |
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