DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:51 UTC
Update Date	2025-03-25 00:59:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02237513
Frequency	0.5
Structure
Chemical Formula	C₂₅H₂₆O₁₃
Molecular Mass	534.1373
SMILES	O=C1CCC(Cc2cc(O)c3c(c2)OC(c2ccc(O)c(OC4OC(C(=O)O)C(O)C(O)C4O)c2)CO3)O1
InChI Key	IIPXNDDGHWSPMF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	benzodioxanes
Subclass	phenylbenzodioxanes
Direct Parent	phenylbenzo-1,4-dioxanes
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl aryl ethers benzo-1,4-dioxanes beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes para dioxins phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydrofurans
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound oxane alcohol 2-phenylbenzo-1,4-dioxane benzo-1,4-dioxane pyran carboxylic acid or derivatives tetrahydrofuran hydroxy acid 1-hydroxy-4-unsubstituted benzenoid gamma butyrolactone oxacycle organic oxygen compound para-dioxin pyran carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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