DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:12:08 UTC
Update Date	2025-03-21 18:32:29 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00091106
Frequency	30.8
Structure
Chemical Formula	C₁₈H₂₀O₁₁
Molecular Mass	412.1006
SMILES	COc1cc(C=CC(=O)CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
InChI Key	TZYPMZSBYIXERT-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 acryloyl compounds alkyl aryl ethers anisoles beta hydroxy acids and derivatives beta-keto acids and derivatives carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives enones fatty acid esters glucuronic acid derivatives hydrocarbon derivatives hydroxycinnamic acids ketones methoxybenzenes methoxyphenols monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carboxylic acid o-glucuronide methoxyphenol monosaccharide alpha,beta-unsaturated ketone pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid acetal oxane organoheterocyclic compound alcohol methoxybenzene fatty acid ester anisole keto acid carboxylic acid ester dicarboxylic acid or derivatives phenol hydrocarbon derivative acryloyl-group phenoxy compound fatty acyl carbonyl group ether aromatic heteromonocyclic compound 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative hydroxycinnamic acid or derivatives beta-keto acid cinnamic acid or derivatives organic oxide enone pyran carboxylic acid or derivatives hydroxy acid hydroxycinnamic acid oxacycle pyran secondary alcohol benzenoid

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