DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:13:00 UTC
Update Date	2025-03-21 18:32:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00093229
Frequency	29.9
Structure
Chemical Formula	C₂₂H₂₂O₁₀
Molecular Mass	446.1213
SMILES	COc1ccc(C2CC(=O)c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3O2)cc1
InChI Key	PCGUVJQLPDYLAY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	4'-o-methylated flavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes 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 aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran flavanone flavan o-glucuronide monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound flavonoid-7-o-glycoside alcohol benzopyran pyran carboxylic acid or derivatives hydroxy acid methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole flavonoid-7-o-glucuronide secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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