DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:50:55 UTC
Update Date	2025-03-21 18:02:51 UTC
HMDB ID	HMDB0130481
Metabolite Identification
DeepMet ID	DMID00040722
Name	3,4,5-trihydroxy-6-(2,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid
Frequency	84.7
Structure
Chemical Formula	C₁₃H₁₄O₁₁
Molecular Mass	346.0536
SMILES	O=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1cc(O)c(O)cc1O
InChI Key	ZQPDKWNBXDNCFB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-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 organic oxides oxacyclic compounds oxanes pyran carboxylic acids salicylic acid and derivatives secondary alcohols vinylogous acids m-hydroxybenzoic acid esters o-hydroxybenzoic acid esters p-hydroxybenzoic acid alkyl esters
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 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 organic oxide acetal oxane m-hydroxybenzoic acid ester organoheterocyclic compound alcohol pyran carboxylic acid or derivatives benzoic acid or derivatives hydroxy acid p-hydroxybenzoic acid alkyl ester oxacycle vinylogous acid salicylic acid or derivatives o-hydroxybenzoic acid ester pyran carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid

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