DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:58:36 UTC
Update Date	2025-03-21 18:05:46 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00058836
Frequency	53.6
Structure
Chemical Formula	C₂₂H₂₂O₁₁
Molecular Mass	462.1162
SMILES	COc1cc2c(cc1OC1OC(C(=O)O)C(O)C(O)C1O)OC(c1ccc(O)cc1)CC2=O
InChI Key	XJLLLNXLXDXTAB-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	1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 6-o-methylated flavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones benzene and substituted derivatives beta hydroxy acids and derivatives carboxylic acids chromones flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone 1-benzopyran flavanone o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran anisole phenol hydrocarbon derivative aryl ketone carbonyl group ether glucuronic acid or derivatives 6-methoxyflavonoid-skeleton flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane flavonoid-7-o-glycoside pyran carboxylic acid or derivatives hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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