DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:39:22 UTC
Update Date	2025-03-25 00:46:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02154373
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₆O₁₆
Molecular Mass	546.1221
SMILES	COc1cc(C=CC(=O)OC2C(C(=O)O)OC(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
InChI Key	HHIBGFRGXHKUCN-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 alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids enoate esters fatty acid esters glucuronic acid derivatives hemiacetals hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols tricarboxylic acids and derivatives
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide tricarboxylic acid or derivatives alkyl aryl ether carboxylic acid derivative pyran carboxylic acid hydroxycinnamic acid or derivatives 1-o-glucuronide alpha,beta-unsaturated carboxylic ester cinnamic acid or derivatives beta-hydroxy acid organic oxide acetal hemiacetal oxane organoheterocyclic compound enoate ester alcohol pyran carboxylic acid or derivatives hydroxy acid methoxybenzene hydroxycinnamic acid oxacycle fatty acid ester pyran anisole carboxylic acid ester secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound

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