DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:02 UTC
Update Date	2025-03-25 01:01:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02249467
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₂O₁₁
Molecular Mass	462.1162
SMILES	COc1cc(C=CC(=O)c2ccc(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)ccc1O
InChI Key	WGNZWXNXNYFXCF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glycosides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acetals alkyl aryl ethers alpha,beta-unsaturated ketones anisoles aryl ketones benzoyl derivatives beta hydroxy acids and derivatives carboxylic acids cinnamylphenols glucuronic acid derivatives hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide cinnamylphenol alkyl aryl ether alpha,beta-unsaturated ketone carboxylic acid derivative pyran carboxylic acid hydroxycinnamic acid or derivatives ketone 1-o-glucuronide cinnamic acid or derivatives beta-hydroxy acid saccharide organic oxide acetal oxane organoheterocyclic compound alcohol linear 1,3-diarylpropanoid pyran carboxylic acid or derivatives hydroxy acid methoxybenzene flavonoid o-glycoside hydroxycinnamic acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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