DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:02 UTC
Update Date	2025-03-25 00:59:12 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02235721
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₂O₁₃
Molecular Mass	470.106
SMILES	COc1cc(C=CC(=O)OC2OC(C(=O)O)C(OC(=O)CCC(=O)O)C(O)C2O)ccc1O
InChI Key	FKBBOKSADPDHES-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	1,2-diols 1-hydroxy-2-unsubstituted benzenoids acetals alkyl aryl ethers anisoles carbonyl compounds carboxylic acids enoate esters fatty acid esters glucuronic acid derivatives hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols tetracarboxylic 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 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 organic oxide acetal oxane organoheterocyclic compound 1,2-diol enoate ester alcohol pyran carboxylic acid or derivatives tetracarboxylic acid or derivatives methoxybenzene hydroxycinnamic acid oxacycle fatty acid ester pyran anisole carboxylic acid ester secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound

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