DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:32 UTC
Update Date	2025-03-21 18:35:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00104291
Frequency	26.0
Structure
Chemical Formula	C₁₉H₂₂O₁₇
Molecular Mass	522.0857
SMILES	O=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1c(O)cc(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	OMQWQEYNNYETEJ-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 1-hydroxy-4-unsubstituted benzenoids acetals benzoyl derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids glucuronic acid derivatives hydrocarbon derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids resorcinols salicylic acid and derivatives secondary alcohols tricarboxylic acids and derivatives vinylogous acids o-hydroxybenzoic acid esters p-hydroxybenzoic acid alkyl esters
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound p-hydroxybenzoic acid ester benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide tricarboxylic acid or derivatives benzoate ester carboxylic acid derivative pyran carboxylic acid resorcinol 1-o-glucuronide beta-hydroxy acid organic oxide acetal oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives benzoic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid p-hydroxybenzoic acid alkyl ester oxacycle vinylogous acid salicylic acid or derivatives o-hydroxybenzoic acid ester pyran carboxylic acid ester secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound

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