DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:36:33 UTC
Update Date	2025-03-21 17:57:23 UTC
HMDB ID	HMDB0126638
Metabolite Identification
DeepMet ID	DMID00007422
Name	3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid
Frequency	680.4
Structure
Chemical Formula	C₁₃H₁₄O₁₁
Molecular Mass	346.0536
SMILES	O=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1
InChI Key	BPMQPBILANRQCU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	tannins
Subclass	tannins
Direct Parent	tannins
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals benzoyl derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes pyran carboxylic acids pyrogallols and derivatives secondary alcohols m-hydroxybenzoic acid esters p-hydroxybenzoic acid alkyl esters
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound p-hydroxybenzoic acid ester benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide benzoate ester carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide tannin acetal oxane m-hydroxybenzoic acid ester organoheterocyclic compound alcohol pyran carboxylic acid or derivatives pyrogallol derivative benzenetriol benzoic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid p-hydroxybenzoic acid alkyl ester oxacycle organic oxygen compound pyran carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organooxygen compound

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